1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

C17H19ClN4O2 — CID 113192699

IUPAC1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(NCc3ccccc3Cl)ncn2)CC1
InChIInChI=1S/C17H19ClN4O2/c18-14-4-2-1-3-13(14)10-19-15-9-16(21-11-20-15)22-7-5-12(6-8-22)17(23)24/h1-4,9,11-12H,5-8,10H2,(H,23,24)(H,19,20,21)
InChIKeyHFAWNABFOKLSQQ-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.04
Rot. Bonds5

About 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113192699) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113192699
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2cc(NCc3ccccc3Cl)ncn2)CC1
InChIInChI=1S/C17H19ClN4O2/c18-14-4-2-1-3-13(14)10-19-15-9-16(21-11-20-15)22-7-5-12(6-8-22)17(23)24/h1-4,9,11-12H,5-8,10H2,(H,23,24)(H,19,20,21)
InChIKeyHFAWNABFOKLSQQ-UHFFFAOYSA-N
XLogP3.04
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[6-(benzylamino)pyrimidin-4-yl]piperidin-4-yl]-2,2,2-trifluoroethanone
CID 166248370
2-(2-chlorophenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)acetamide
CID 71794834
1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192683
1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192684
1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192836
1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192822
4-N-[(2-chlorophenyl)methyl]-6-N-ethylpyrimidine-4,6-diamine
CID 80784844
1-[6-(ethylamino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 80799616
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
2-methoxy-6-[[(6-piperidin-1-ylpyrimidin-4-yl)amino]methyl]phenol
CID 133448199
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113192699) is 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2cc(NCc3ccccc3Cl)ncn2)CC1.
What is the InChIKey of 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is HFAWNABFOKLSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-14-4-2-1-3-13(14)10-19-15-9-16(21-11-20-15)22-7-5-12(6-8-22)17(23)24/h1-4,9,11-12H,5-8,10H2,(H,23,24)(H,19,20,21).
What are the key properties of 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 346.82 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113192699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).