1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C21H29N5O — CID 112914896

IUPAC1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(Nc3ccccc3C(C)(C)C)n2)CC1
InChIInChI=1S/C21H29N5O/c1-15-14-19(26-12-10-25(11-13-26)16(2)27)24-20(22-15)23-18-9-7-6-8-17(18)21(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,22,23,24)
InChIKeyDEUDZXRORYGVCL-UHFFFAOYSA-N
MW367.50 g/mol
LogP3.49
Rot. Bonds3

About 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112914896) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112914896
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(Nc3ccccc3C(C)(C)C)n2)CC1
InChIInChI=1S/C21H29N5O/c1-15-14-19(26-12-10-25(11-13-26)16(2)27)24-20(22-15)23-18-9-7-6-8-17(18)21(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,22,23,24)
InChIKeyDEUDZXRORYGVCL-UHFFFAOYSA-N
XLogP3.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-tert-butylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-amine
CID 112914216
4-[6-methyl-2-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914587
1-[4-[2-(2,4-dichloroanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914949
[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321826
1-[4-[2-(2-methoxy-5-methylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914917
1-[4-[3-[2-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946947
1-[4-[2-[(2-methoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914826
N-(2-ethylphenyl)-4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112913857
4-[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914538
1-[4-[2-[4-(diethylamino)anilino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914934
1-[4-[2-(2-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888867
6-(4-acetylpiperazin-1-yl)-N-(2-tert-butylphenyl)pyridazine-3-carboxamide
CID 109117149

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112914896) is 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)nc(Nc3ccccc3C(C)(C)C)n2)CC1.
What is the InChIKey of 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is DEUDZXRORYGVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-15-14-19(26-12-10-25(11-13-26)16(2)27)24-20(22-15)23-18-9-7-6-8-17(18)21(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,22,23,24).
What are the key properties of 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 367.50 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-tert-butylanilino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112914896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).