1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid

C22H30N4O2 — CID 113192822

IUPAC1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1Nc1cc(N2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C22H30N4O2/c1-14(2)17-6-5-7-18(15(3)4)21(17)25-19-12-20(24-13-23-19)26-10-8-16(9-11-26)22(27)28/h5-7,12-16H,8-11H2,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyNVKGOZBFAZHRHA-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.77
Rot. Bonds6

About 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 113192822) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID113192822
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(C)c1cccc(C(C)C)c1Nc1cc(N2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C22H30N4O2/c1-14(2)17-6-5-7-18(15(3)4)21(17)25-19-12-20(24-13-23-19)26-10-8-16(9-11-26)22(27)28/h5-7,12-16H,8-11H2,1-4H3,(H,27,28)(H,23,24,25)
InChIKeyNVKGOZBFAZHRHA-UHFFFAOYSA-N
XLogP4.77
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112858173
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798
1-[6-(2,5-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192758
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
N-(2-methyl-6-propan-2-ylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863312
N-cyclopropyl-6-[2,6-di(propan-2-yl)anilino]pyrimidine-4-carboxamide
CID 109339385
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820
1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 170957533
1-[6-(4-chloro-2-methoxy-5-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192836
1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 126849074
1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192683
1-[6-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192699

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 113192822) is 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid is CC(C)c1cccc(C(C)C)c1Nc1cc(N2CCC(C(=O)O)CC2)ncn1.
What is the InChIKey of 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is NVKGOZBFAZHRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-14(2)17-6-5-7-18(15(3)4)21(17)25-19-12-20(24-13-23-19)26-10-8-16(9-11-26)22(27)28/h5-7,12-16H,8-11H2,1-4H3,(H,27,28)(H,23,24,25).
What are the key properties of 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 382.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2,6-di(propan-2-yl)anilino]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 113192822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).