(2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate

C21H24ClF2N5O4 — CID 59405410

IUPAC(2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
SMILESCCCCCn1c(=O)n(CCCNC(=O)OCc2ccc(F)cc2F)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H24ClF2N5O4/c1-2-3-4-9-28-17-16(26-19(22)27-17)18(30)29(21(28)32)10-5-8-25-20(31)33-12-13-6-7-14(23)11-15(13)24/h6-7,11H,2-5,8-10,12H2,1H3,(H,25,31)(H,26,27)
InChIKeyLBFAHKNPECZXIY-UHFFFAOYSA-N
MW483.90 g/mol
LogP3.32
Rot. Bonds10

About (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate

(2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate (PubChem CID 59405410) has the molecular formula C21H24ClF2N5O4 and a molecular weight of 483.90 g/mol. Its IUPAC name is (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate.

Molecular Properties

Compound Name(2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
PubChem CID59405410
Molecular FormulaC21H24ClF2N5O4
Molecular Weight483.90 g/mol
Exact Mass483.15
IUPAC Name(2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
SMILESCCCCCn1c(=O)n(CCCNC(=O)OCc2ccc(F)cc2F)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C21H24ClF2N5O4/c1-2-3-4-9-28-17-16(26-19(22)27-17)18(30)29(21(28)32)10-5-8-25-20(31)33-12-13-6-7-14(23)11-15(13)24/h6-7,11H,2-5,8-10,12H2,1H3,(H,25,31)(H,26,27)
InChIKeyLBFAHKNPECZXIY-UHFFFAOYSA-N
XLogP3.32
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
The IUPAC name of (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate (CID 59405410) is (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate.
What is the SMILES notation for (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
The canonical SMILES for (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate is CCCCCn1c(=O)n(CCCNC(=O)OCc2ccc(F)cc2F)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
The InChIKey is LBFAHKNPECZXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N5O4/c1-2-3-4-9-28-17-16(26-19(22)27-17)18(30)29(21(28)32)10-5-8-25-20(31)33-12-13-6-7-14(23)11-15(13)24/h6-7,11H,2-5,8-10,12H2,1H3,(H,25,31)(H,26,27).
What are the key properties of (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate?
(2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate has a molecular weight of 483.90 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate is sourced from PubChem (CID 59405410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).