5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione

C168H306N8O8 — CID 101421410

IUPAC5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCn1cc(C(c2ccc(C(c3cn(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c3=O)c3cn(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c3=O)cc2)c2cn(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c2=O)c(=O)n(CCCCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C168H306N8O8/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-141-169-149-155(161(177)173(165(169)181)145-133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)159(156-150-170(142-130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)166(182)174(162(156)178)146-134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)153-137-139-154(140-138-153)160(157-151-171(143-131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)167(183)175(163(157)179)147-135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)158-152-172(144-132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)168(184)176(164(158)180)148-136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8/h137-140,149-152,159-160H,9-136,141-148H2,1-8H3
InChIKeyMQTOUZAKIKXTMY-UHFFFAOYSA-N
MW2566.34 g/mol
LogP51.43
Rot. Bonds142

About 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione

5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione (PubChem CID 101421410) has the molecular formula C168H306N8O8 and a molecular weight of 2566.34 g/mol. Its IUPAC name is 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione
PubChem CID101421410
Molecular FormulaC168H306N8O8
Molecular Weight2566.34 g/mol
Exact Mass2564.38
IUPAC Name5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione
SMILESCCCCCCCCCCCCCCCCCCn1cc(C(c2ccc(C(c3cn(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c3=O)c3cn(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c3=O)cc2)c2cn(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c2=O)c(=O)n(CCCCCCCCCCCCCCCCCC)c1=O
InChIInChI=1S/C168H306N8O8/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-141-169-149-155(161(177)173(165(169)181)145-133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)159(156-150-170(142-130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)166(182)174(162(156)178)146-134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)153-137-139-154(140-138-153)160(157-151-171(143-131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)167(183)175(163(157)179)147-135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)158-152-172(144-132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)168(184)176(164(158)180)148-136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8/h137-140,149-152,159-160H,9-136,141-148H2,1-8H3
InChIKeyMQTOUZAKIKXTMY-UHFFFAOYSA-N
XLogP51.43
TPSA176.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds142
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002566.34
LogP ≤ 551.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione with MolForge

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Related Compounds

5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione
CID 15579797
5-iodo-3-nonyl-1-propylpyrimidine-2,4-dione
CID 79781251
1-hexyl-5-propan-2-ylpyridin-2-one
CID 58592774
5-acetyl-3-methyl-1-nonylpyrimidine-2,4-dione
CID 80649763
4-(5-amino-2,6-dioxo-3-propylpyrimidin-1-yl)butanenitrile
CID 55238426
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
methane;molecular iodine;1,3,5-triheptyl-1,3,5-triazinane-2,4,6-trione
CID 161402210
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
3-dodecyl-4-hydroxy-1-methylimidazol-2-one
CID 91073512
1-ethyl-3,5-diheptyl-1,3,5-triazinane-2,4,6-trione;methane
CID 160918747
3-acetyl-6-methyl-1-nonylpyridin-2-one
CID 82064801
1-decyl-3-methylbenzimidazol-2-one
CID 116621203

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione?
The IUPAC name of 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione (CID 101421410) is 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione is CCCCCCCCCCCCCCCCCCn1cc(C(c2ccc(C(c3cn(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c3=O)c3cn(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c3=O)cc2)c2cn(CCCCCCCCCCCCCCCCCC)c(=O)n(CCCCCCCCCCCCCCCCCC)c2=O)c(=O)n(CCCCCCCCCCCCCCCCCC)c1=O.
What is the InChIKey of 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione?
The InChIKey is MQTOUZAKIKXTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C168H306N8O8/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-129-141-169-149-155(161(177)173(165(169)181)145-133-125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5)159(156-150-170(142-130-122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)166(182)174(162(156)178)146-134-126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)153-137-139-154(140-138-153)160(157-151-171(143-131-123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)167(183)175(163(157)179)147-135-127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)158-152-172(144-132-124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)168(184)176(164(158)180)148-136-128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8/h137-140,149-152,159-160H,9-136,141-148H2,1-8H3.
What are the key properties of 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione?
5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione has a molecular weight of 2566.34 g/mol, XLogP of 51.43, 142 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[bis(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]phenyl]-(1,3-dioctadecyl-2,4-dioxopyrimidin-5-yl)methyl]-1,3-dioctadecylpyrimidine-2,4-dione is sourced from PubChem (CID 101421410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).