N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide

C26H40N6O6 — CID 100934973

IUPACN-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide
SMILESCC(=O)N(CCCCCCCCCCCCN(Cc1cc(=O)[nH]c(=O)[nH]1)C(C)=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C26H40N6O6/c1-19(33)31(17-21-15-23(35)29-25(37)27-21)13-11-9-7-5-3-4-6-8-10-12-14-32(20(2)34)18-22-16-24(36)30-26(38)28-22/h15-16H,3-14,17-18H2,1-2H3,(H2,27,29,35,37)(H2,28,30,36,38)
InChIKeyYNUKZOGNKZVPNA-UHFFFAOYSA-N
MW532.64 g/mol
LogP1.74
Rot. Bonds17

About N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide

N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide (PubChem CID 100934973) has the molecular formula C26H40N6O6 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide
PubChem CID100934973
Molecular FormulaC26H40N6O6
Molecular Weight532.64 g/mol
Exact Mass532.30
IUPAC NameN-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide
SMILESCC(=O)N(CCCCCCCCCCCCN(Cc1cc(=O)[nH]c(=O)[nH]1)C(C)=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C26H40N6O6/c1-19(33)31(17-21-15-23(35)29-25(37)27-21)13-11-9-7-5-3-4-6-8-10-12-14-32(20(2)34)18-22-16-24(36)30-26(38)28-22/h15-16H,3-14,17-18H2,1-2H3,(H2,27,29,35,37)(H2,28,30,36,38)
InChIKeyYNUKZOGNKZVPNA-UHFFFAOYSA-N
XLogP1.74
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide?
The IUPAC name of N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide (CID 100934973) is N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide.
What is the SMILES notation for N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide?
The canonical SMILES for N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide is CC(=O)N(CCCCCCCCCCCCN(Cc1cc(=O)[nH]c(=O)[nH]1)C(C)=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide?
The InChIKey is YNUKZOGNKZVPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6O6/c1-19(33)31(17-21-15-23(35)29-25(37)27-21)13-11-9-7-5-3-4-6-8-10-12-14-32(20(2)34)18-22-16-24(36)30-26(38)28-22/h15-16H,3-14,17-18H2,1-2H3,(H2,27,29,35,37)(H2,28,30,36,38).
What are the key properties of N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide?
N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide has a molecular weight of 532.64 g/mol, XLogP of 1.74, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[12-[acetyl-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]amino]dodecyl]-N-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]acetamide is sourced from PubChem (CID 100934973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).