(6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide

C21H28N6O2 — CID 71568263

IUPAC(6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3ncc(NCCC)c(=O)n32)cc1
InChIInChI=1S/C21H28N6O2/c1-4-9-24-15-12-26-20-21(2,3)10-16(27(20)19(15)29)18(28)25-11-13-5-7-14(8-6-13)17(22)23/h5-8,12,16,24H,4,9-11H2,1-3H3,(H3,22,23)(H,25,28)/t16-/m0/s1
InChIKeyRIBIGZGVLGIMMV-INIZCTEOSA-N
MW396.50 g/mol
LogP1.89
Rot. Bonds7

About (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide

(6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 71568263) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID71568263
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3ncc(NCCC)c(=O)n32)cc1
InChIInChI=1S/C21H28N6O2/c1-4-9-24-15-12-26-20-21(2,3)10-16(27(20)19(15)29)18(28)25-11-13-5-7-14(8-6-13)17(22)23/h5-8,12,16,24H,4,9-11H2,1-3H3,(H3,22,23)(H,25,28)/t16-/m0/s1
InChIKeyRIBIGZGVLGIMMV-INIZCTEOSA-N
XLogP1.89
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 71568263) is (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3ncc(NCCC)c(=O)n32)cc1.
What is the InChIKey of (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is RIBIGZGVLGIMMV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-4-9-24-15-12-26-20-21(2,3)10-16(27(20)19(15)29)18(28)25-11-13-5-7-14(8-6-13)17(22)23/h5-8,12,16,24H,4,9-11H2,1-3H3,(H3,22,23)(H,25,28)/t16-/m0/s1.
What are the key properties of (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
(6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 1.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(4-carbamimidoylphenyl)methyl]-8,8-dimethyl-4-oxo-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 71568263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).