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

C19H24N6O2 — CID 10339033

IUPAC(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCc3ncc(NCCC)c(=O)n32)cc1
InChIInChI=1S/C19H24N6O2/c1-2-9-22-14-11-23-16-8-7-15(25(16)19(14)27)18(26)24-10-12-3-5-13(6-4-12)17(20)21/h3-6,11,15,22H,2,7-10H2,1H3,(H3,20,21)(H,24,26)/t15-/m0/s1
InChIKeyQVDKIDCMKYACQU-HNNXBMFYSA-N
MW368.44 g/mol
LogP1.15
Rot. Bonds7

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

(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 10339033) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID10339033
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCc3ncc(NCCC)c(=O)n32)cc1
InChIInChI=1S/C19H24N6O2/c1-2-9-22-14-11-23-16-8-7-15(25(16)19(14)27)18(26)24-10-12-3-5-13(6-4-12)17(20)21/h3-6,11,15,22H,2,7-10H2,1H3,(H3,20,21)(H,24,26)/t15-/m0/s1
InChIKeyQVDKIDCMKYACQU-HNNXBMFYSA-N
XLogP1.15
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.15
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]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 10339033) is (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCc3ncc(NCCC)c(=O)n32)cc1.
What is the InChIKey of (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is QVDKIDCMKYACQU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-2-9-22-14-11-23-16-8-7-15(25(16)19(14)27)18(26)24-10-12-3-5-13(6-4-12)17(20)21/h3-6,11,15,22H,2,7-10H2,1H3,(H3,20,21)(H,24,26)/t15-/m0/s1.
What are the key properties of (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide?
(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 368.44 g/mol, XLogP of 1.15, 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]-4-oxo-3-(propylamino)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 10339033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).