1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid

C16H21N3O3 — CID 91647052

IUPAC1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2ccnc(C3CC3)n2)(C(=O)O)CC1
InChIInChI=1S/C16H21N3O3/c1-10-4-7-16(8-5-10,15(21)22)19-14(20)12-6-9-17-13(18-12)11-2-3-11/h6,9-11H,2-5,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyHTOHQUIPZGBVCS-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.12
Rot. Bonds4

About 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 91647052) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID91647052
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)c2ccnc(C3CC3)n2)(C(=O)O)CC1
InChIInChI=1S/C16H21N3O3/c1-10-4-7-16(8-5-10,15(21)22)19-14(20)12-6-9-17-13(18-12)11-2-3-11/h6,9-11H,2-5,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyHTOHQUIPZGBVCS-UHFFFAOYSA-N
XLogP2.12
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 91647052) is 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)c2ccnc(C3CC3)n2)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is HTOHQUIPZGBVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-10-4-7-16(8-5-10,15(21)22)19-14(20)12-6-9-17-13(18-12)11-2-3-11/h6,9-11H,2-5,7-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclopropylpyrimidine-4-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 91647052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).