3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C23H23ClN4O3 — CID 73327126

IUPAC3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)NCCCc2ccccc2)C2NC(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C23H23ClN4O3/c1-27-14-18(21(29)25-13-5-8-15-6-3-2-4-7-15)19-20(27)22(30)28(23(31)26-19)17-11-9-16(24)10-12-17/h2-4,6-7,9-12,14,19-20H,5,8,13H2,1H3,(H,25,29)(H,26,31)
InChIKeyYVJVQHRZXMNDKV-UHFFFAOYSA-N
MW438.92 g/mol
LogP2.71
Rot. Bonds6

About 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 73327126) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID73327126
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCN1C=C(C(=O)NCCCc2ccccc2)C2NC(=O)N(c3ccc(Cl)cc3)C(=O)C21
InChIInChI=1S/C23H23ClN4O3/c1-27-14-18(21(29)25-13-5-8-15-6-3-2-4-7-15)19-20(27)22(30)28(23(31)26-19)17-11-9-16(24)10-12-17/h2-4,6-7,9-12,14,19-20H,5,8,13H2,1H3,(H,25,29)(H,26,31)
InChIKeyYVJVQHRZXMNDKV-UHFFFAOYSA-N
XLogP2.71
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74753669
3-(4-chlorophenyl)-N-(3-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74535108
3-benzyl-5-methyl-2,4-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 74753913
N-(2,4-dimethylphenyl)-5-methyl-2,4-dioxo-3-phenyl-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451559
1-(4-chlorophenyl)-2-oxo-N-(3-phenylpropyl)imidazolidine-4-carboxamide
CID 134795214
(3R)-1-(4-chlorophenyl)-2-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 95056108
3-benzyl-N-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451630
N-(4-bromo-2-fluorophenyl)-3-(4-fluorophenyl)-5-methyl-2,4-dioxo-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 73451607
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
2-(1-methyl-3,5-dioxopyrazolidin-4-yl)-N-(3-phenylpropyl)acetamide
CID 110703494
5-chloro-1-methyl-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 68674787
1-methyl-5-oxo-N-(3-phenylpropyl)-4H-1,2,4-triazole-3-carboxamide
CID 136849803

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 73327126) is 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CN1C=C(C(=O)NCCCc2ccccc2)C2NC(=O)N(c3ccc(Cl)cc3)C(=O)C21.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YVJVQHRZXMNDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-27-14-18(21(29)25-13-5-8-15-6-3-2-4-7-15)19-20(27)22(30)28(23(31)26-19)17-11-9-16(24)10-12-17/h2-4,6-7,9-12,14,19-20H,5,8,13H2,1H3,(H,25,29)(H,26,31).
What are the key properties of 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-2,4-dioxo-N-(3-phenylpropyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 73327126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).