2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide

C18H20ClN5O2 — CID 52941022

IUPAC2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@H]3CN(Cc4ccc(Cl)cc4)C[C@H]3C2)nc1
InChIInChI=1S/C18H20ClN5O2/c19-16-3-1-12(2-4-16)7-23-8-14-10-24(11-15(14)9-23)18-20-5-13(6-21-18)17(25)22-26/h1-6,14-15,26H,7-11H2,(H,22,25)/t14-,15+
InChIKeyBGPNDFOLJOUNJE-GASCZTMLSA-N
MW373.84 g/mol
LogP1.82
Rot. Bonds4

About 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide

2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 52941022) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID52941022
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC Name2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2C[C@H]3CN(Cc4ccc(Cl)cc4)C[C@H]3C2)nc1
InChIInChI=1S/C18H20ClN5O2/c19-16-3-1-12(2-4-16)7-23-8-14-10-24(11-15(14)9-23)18-20-5-13(6-21-18)17(25)22-26/h1-6,14-15,26H,7-11H2,(H,22,25)/t14-,15+
InChIKeyBGPNDFOLJOUNJE-GASCZTMLSA-N
XLogP1.82
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)-N-hydroxypyrimidine-5-carboxamide;hydrochloride
CID 162660646
2-[(3-chlorophenyl)methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 56968097
2-[[1-(2-chlorophenyl)cyclopropyl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 57382064
2-[(1R,5S)-6-[(4-chlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-N-hydroxypyrimidine-5-carboxamide
CID 49856931
N-hydroxy-2-((3aR,6aS)-5-(naphthalen-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)pyrimidine-5-carboxamide
CID 50898619
2-[(3aR,6aS)-2-[(3,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide
CID 52943493
2-[(3-chlorophenyl)methylamino]-4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 71552866
2-(2-benzyl-2,7-diazaspiro[3.4]octan-7-yl)-N-hydroxypyrimidine-5-carboxamide;hydrochloride
CID 166627201
2-[(2-chlorophenyl)methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380747
2-[(4-chlorophenyl)methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380750
2-[2-(2-chlorophenyl)ethylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380752
2-[2-(3-chlorophenyl)ethylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380973

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide (CID 52941022) is 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2C[C@H]3CN(Cc4ccc(Cl)cc4)C[C@H]3C2)nc1.
What is the InChIKey of 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is BGPNDFOLJOUNJE-GASCZTMLSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c19-16-3-1-12(2-4-16)7-23-8-14-10-24(11-15(14)9-23)18-20-5-13(6-21-18)17(25)22-26/h1-6,14-15,26H,7-11H2,(H,22,25)/t14-,15+.
What are the key properties of 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 373.84 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 52941022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).