6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid

C15H17N3O2 — CID 82306129

IUPAC6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1ccc(Nc2cc(C(=O)O)ncn2)cc1
InChIInChI=1S/C15H17N3O2/c1-15(2,3)10-4-6-11(7-5-10)18-13-8-12(14(19)20)16-9-17-13/h4-9H,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyIBSJMENOAQBVOB-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.22
Rot. Bonds3

About 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid

6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid (PubChem CID 82306129) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid
PubChem CID82306129
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1ccc(Nc2cc(C(=O)O)ncn2)cc1
InChIInChI=1S/C15H17N3O2/c1-15(2,3)10-4-6-11(7-5-10)18-13-8-12(14(19)20)16-9-17-13/h4-9H,1-3H3,(H,19,20)(H,16,17,18)
InChIKeyIBSJMENOAQBVOB-UHFFFAOYSA-N
XLogP3.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-hydroxyanilino)pyrimidine-4-carboxylic acid
CID 68554703
N-(4-tert-butylphenyl)-6-[4-(dimethylamino)anilino]pyrimidine-4-carboxamide
CID 109357788
4-[6-(4-tert-butylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345787
6-(4-tert-butylanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109343382
6-(4-tert-butylanilino)-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109346381
N-(4-tert-butylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109357781
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
1-(4-tert-butylphenyl)-3-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]urea
CID 122316135
6-N-butyl-4-N-(4-tert-butylphenyl)pyrimidine-4,6-diamine
CID 112855172
4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192938
4-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113192862
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid (CID 82306129) is 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid is CC(C)(C)c1ccc(Nc2cc(C(=O)O)ncn2)cc1.
What is the InChIKey of 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid?
The InChIKey is IBSJMENOAQBVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(2,3)10-4-6-11(7-5-10)18-13-8-12(14(19)20)16-9-17-13/h4-9H,1-3H3,(H,19,20)(H,16,17,18).
What are the key properties of 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid?
6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylanilino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82306129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).