cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid

C16H22ClN3O3 — CID 97320175

IUPACcis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)N[C@H]2CCCCC[C@H]2C(=O)O)n1
InChIInChI=1S/C16H22ClN3O3/c1-9(2)14-18-8-11(17)13(20-14)15(21)19-12-7-5-3-4-6-10(12)16(22)23/h8-10,12H,3-7H2,1-2H3,(H,19,21)(H,22,23)/t10-,12+/m1/s1
InChIKeyGOJCKMGFNYMEPV-PWSUYJOCSA-N
MW339.82 g/mol
LogP3.02
Rot. Bonds4

About cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid

cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 97320175) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID97320175
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Namecis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCC(C)c1ncc(Cl)c(C(=O)N[C@H]2CCCCC[C@H]2C(=O)O)n1
InChIInChI=1S/C16H22ClN3O3/c1-9(2)14-18-8-11(17)13(20-14)15(21)19-12-7-5-3-4-6-10(12)16(22)23/h8-10,12H,3-7H2,1-2H3,(H,19,21)(H,22,23)/t10-,12+/m1/s1
InChIKeyGOJCKMGFNYMEPV-PWSUYJOCSA-N
XLogP3.02
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 104927396
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64812660
5-chloro-N-cyclopropyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47460243
5-chloro-N-(2-cyclopentylethyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459372
5-chloro-N-[2-(cycloheptylamino)ethyl]-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119619321
4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
CID 79192824
5-chloro-N-piperidin-4-yl-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119386084
5-hydrazinyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62248681
N'-acetyl-5-chloro-2-propan-2-ylpyrimidine-4-carbohydrazide
CID 62047155
5-chloro-N-[(1R,2S)-2-methylcyclohexyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 51928172
2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid
CID 55032602
2-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]cyclooctane-1-carboxylic acid
CID 120532982

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 97320175) is cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid is CC(C)c1ncc(Cl)c(C(=O)N[C@H]2CCCCC[C@H]2C(=O)O)n1.
What is the InChIKey of cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is GOJCKMGFNYMEPV-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-9(2)14-18-8-11(17)13(20-14)15(21)19-12-7-5-3-4-6-10(12)16(22)23/h8-10,12H,3-7H2,1-2H3,(H,19,21)(H,22,23)/t10-,12+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid?
cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 97320175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).