methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

C25H27ClN6O4 — CID 10984047

IUPACmethyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(=O)OC)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C25H27ClN6O4/c1-14(2)30-23-24(34)32(13-19(33)29-12-15-7-9-16(10-8-15)22(27)28)20(21(26)31-23)17-5-4-6-18(11-17)25(35)36-3/h4-11,14H,12-13H2,1-3H3,(H3,27,28)(H,29,33)(H,30,31)
InChIKeyGFGNHPOSNOKKFY-UHFFFAOYSA-N
MW510.98 g/mol
LogP2.77
Rot. Bonds9

About methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate

methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (PubChem CID 10984047) has the molecular formula C25H27ClN6O4 and a molecular weight of 510.98 g/mol. Its IUPAC name is methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
PubChem CID10984047
Molecular FormulaC25H27ClN6O4
Molecular Weight510.98 g/mol
Exact Mass510.18
IUPAC Namemethyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(=O)OC)c3)c(Cl)nc(NC(C)C)c2=O)cc1
InChIInChI=1S/C25H27ClN6O4/c1-14(2)30-23-24(34)32(13-19(33)29-12-15-7-9-16(10-8-15)22(27)28)20(21(26)31-23)17-5-4-6-18(11-17)25(35)36-3/h4-11,14H,12-13H2,1-3H3,(H3,27,28)(H,29,33)(H,30,31)
InChIKeyGFGNHPOSNOKKFY-UHFFFAOYSA-N
XLogP2.77
TPSA152.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

PHA-927F free base
CID 9936190
3-[1-({[(4-Carbamimidoylphenyl)methyl]carbamoyl}methyl)-3-chloro-6-oxo-5-(propan-2-ylamino)-1,6-dihydropyrazin-2-yl]benzoic acid
CID 10907189
3-(1-(2-(4-Carbamimidoylbenzylamino)-2-oxoethyl)-5-(isopropylamino)-6-oxo-1,6-dihydropyrazin-2-yl)-5-aminobenzoic acid
CID 10162659
3-Amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(cyclobutylamino)-6-oxopyrazin-2-yl]benzoic acid
CID 20802951
3-Amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-methoxyethylamino)-6-oxopyrazin-2-yl]benzoic acid
CID 44353163
3-Amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(pentan-3-ylamino)pyrazin-2-yl]benzoic acid
CID 44353164
3-Amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-[2-(dimethylamino)ethylamino]-6-oxopyrazin-2-yl]benzoic acid
CID 44353295
3-Amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(3-hydroxypropylamino)-6-oxopyrazin-2-yl]benzoic acid
CID 44353296
Methyl 4-(4-oxo-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl)benzoate
CID 155523113
Ethyl 4-[({4-oxo-2-phenyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidine-7-carbonyl}amino)methyl]benzoate
CID 136338982
Ethyl 2-[2-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-3,4-dioxoheptyl]-4-fluorobenzoate
CID 53852912
Methyl 3-amino-5-[1-[2-[(4-carbamimidoyl-2,3,5,6-tetrafluorophenyl)methylamino]-2-oxoethyl]-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
CID 60092957

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
The IUPAC name of methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate (CID 10984047) is methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
The canonical SMILES for methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3cccc(C(=O)OC)c3)c(Cl)nc(NC(C)C)c2=O)cc1.
What is the InChIKey of methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
The InChIKey is GFGNHPOSNOKKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4/c1-14(2)30-23-24(34)32(13-19(33)29-12-15-7-9-16(10-8-15)22(27)28)20(21(26)31-23)17-5-4-6-18(11-17)25(35)36-3/h4-11,14H,12-13H2,1-3H3,(H3,27,28)(H,29,33)(H,30,31).
What are the key properties of methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate?
methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate has a molecular weight of 510.98 g/mol, XLogP of 2.77, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate is sourced from PubChem (CID 10984047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).