trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C19H20ClN3O4 — CID 108809612

IUPACtrans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC[C@@H]1CCCC[C@@H]1C(=O)O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H20ClN3O4/c20-13-7-5-11(6-8-13)16-21-10-15(18(25)23-16)17(24)22-9-12-3-1-2-4-14(12)19(26)27/h5-8,10,12,14H,1-4,9H2,(H,22,24)(H,26,27)(H,21,23,25)/t12-,14-/m0/s1
InChIKeyASHCZWULSGTZHB-JSGCOSHPSA-N
MW389.84 g/mol
LogP2.71
Rot. Bonds5

About trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108809612) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108809612
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Nametrans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC[C@@H]1CCCC[C@@H]1C(=O)O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C19H20ClN3O4/c20-13-7-5-11(6-8-13)16-21-10-15(18(25)23-16)17(24)22-9-12-3-1-2-4-14(12)19(26)27/h5-8,10,12,14H,1-4,9H2,(H,22,24)(H,26,27)(H,21,23,25)/t12-,14-/m0/s1
InChIKeyASHCZWULSGTZHB-JSGCOSHPSA-N
XLogP2.71
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-(3-butoxypropyl)-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786174
2-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786227
2-(4-chlorophenyl)-6-oxo-N-(pyridin-3-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 108786175
trans-(1S,2R)-2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755809
2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid
CID 108799274
trans-(1S,2R)-2-[(pyridine-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 108732321
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 79757270
2-(4-chlorophenyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-5-carboxamide
CID 108799261
N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786185
2-(4-chlorophenyl)-N-(2,3-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786151
trans-(1S,2R)-2-[[4-(4-chlorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 108755881
2-(4-chlorophenyl)-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108799405

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 108809612) is trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(NC[C@@H]1CCCC[C@@H]1C(=O)O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ASHCZWULSGTZHB-JSGCOSHPSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c20-13-7-5-11(6-8-13)16-21-10-15(18(25)23-16)17(24)22-9-12-3-1-2-4-14(12)19(26)27/h5-8,10,12,14H,1-4,9H2,(H,22,24)(H,26,27)(H,21,23,25)/t12-,14-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 389.84 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108809612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).