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

C25H36N6O2 — CID 10004019

IUPAC(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(CCC)(CCC)c3ncc(NCCC)c(=O)n32)cc1
InChIInChI=1S/C25H36N6O2/c1-4-11-25(12-5-2)14-20(31-23(33)19(28-13-6-3)16-30-24(25)31)22(32)29-15-17-7-9-18(10-8-17)21(26)27/h7-10,16,20,28H,4-6,11-15H2,1-3H3,(H3,26,27)(H,29,32)/t20-/m0/s1
InChIKeyHODMEEMQMYLKEW-FQEVSTJZSA-N
MW452.60 g/mol
LogP3.45
Rot. Bonds11

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

(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide (PubChem CID 10004019) has the molecular formula C25H36N6O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
PubChem CID10004019
Molecular FormulaC25H36N6O2
Molecular Weight452.60 g/mol
Exact Mass452.29
IUPAC Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(CCC)(CCC)c3ncc(NCCC)c(=O)n32)cc1
InChIInChI=1S/C25H36N6O2/c1-4-11-25(12-5-2)14-20(31-23(33)19(28-13-6-3)16-30-24(25)31)22(32)29-15-17-7-9-18(10-8-17)21(26)27/h7-10,16,20,28H,4-6,11-15H2,1-3H3,(H3,26,27)(H,29,32)/t20-/m0/s1
InChIKeyHODMEEMQMYLKEW-FQEVSTJZSA-N
XLogP3.45
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.45
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-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
The IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide (CID 10004019) is (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(CCC)(CCC)c3ncc(NCCC)c(=O)n32)cc1.
What is the InChIKey of (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
The InChIKey is HODMEEMQMYLKEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36N6O2/c1-4-11-25(12-5-2)14-20(31-23(33)19(28-13-6-3)16-30-24(25)31)22(32)29-15-17-7-9-18(10-8-17)21(26)27/h7-10,16,20,28H,4-6,11-15H2,1-3H3,(H3,26,27)(H,29,32)/t20-/m0/s1.
What are the key properties of (6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide?
(6S)-N-[(4-carbamimidoylphenyl)methyl]-4-oxo-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide has a molecular weight of 452.60 g/mol, XLogP of 3.45, 11 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-8,8-dipropyl-3-(propylamino)-6,7-dihydropyrrolo[1,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 10004019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).