cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid

C18H19N3O3 — CID 146121724

IUPACcis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)Nc2cnc(-c3ccccc3)nc2)C1
InChIInChI=1S/C18H19N3O3/c22-17(13-7-4-8-14(9-13)18(23)24)21-15-10-19-16(20-11-15)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14H,4,7-9H2,(H,21,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyILGAVRWKNRXOSO-UONOGXRCSA-N
MW325.37 g/mol
LogP2.97
Rot. Bonds4

About cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 146121724) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID146121724
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Namecis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)Nc2cnc(-c3ccccc3)nc2)C1
InChIInChI=1S/C18H19N3O3/c22-17(13-7-4-8-14(9-13)18(23)24)21-15-10-19-16(20-11-15)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14H,4,7-9H2,(H,21,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyILGAVRWKNRXOSO-UONOGXRCSA-N
XLogP2.97
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 146121724) is cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H](C(=O)Nc2cnc(-c3ccccc3)nc2)C1.
What is the InChIKey of cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ILGAVRWKNRXOSO-UONOGXRCSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-17(13-7-4-8-14(9-13)18(23)24)21-15-10-19-16(20-11-15)12-5-2-1-3-6-12/h1-3,5-6,10-11,13-14H,4,7-9H2,(H,21,22)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 325.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2-phenylpyrimidin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146121724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).