3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide

C23H25N5O2 — CID 69267186

IUPAC3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
SMILESCCC(C)NC(=O)c1ccc(Nc2nccc(-c3cccc(C(N)=O)c3C)n2)cc1
InChIInChI=1S/C23H25N5O2/c1-4-14(2)26-22(30)16-8-10-17(11-9-16)27-23-25-13-12-20(28-23)18-6-5-7-19(15(18)3)21(24)29/h5-14H,4H2,1-3H3,(H2,24,29)(H,26,30)(H,25,27,28)
InChIKeyNLMHSFCDANSNIC-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.82
Rot. Bonds7

About 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide

3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide (PubChem CID 69267186) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
PubChem CID69267186
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
SMILESCCC(C)NC(=O)c1ccc(Nc2nccc(-c3cccc(C(N)=O)c3C)n2)cc1
InChIInChI=1S/C23H25N5O2/c1-4-14(2)26-22(30)16-8-10-17(11-9-16)27-23-25-13-12-20(28-23)18-6-5-7-19(15(18)3)21(24)29/h5-14H,4H2,1-3H3,(H2,24,29)(H,26,30)(H,25,27,28)
InChIKeyNLMHSFCDANSNIC-UHFFFAOYSA-N
XLogP3.82
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[2-[4-(propan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]benzamide
CID 68870589
3-[2-[4-[ethyl(propan-2-yl)carbamoyl]anilino]pyrimidin-4-yl]-2-methylbenzamide
CID 68870664
3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
CID 68871427
N-butan-2-yl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109297361
4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 142145525
methyl 4-[[4-(butan-2-ylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297417
[4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68872034
4-tert-butyl-N-[2-methyl-3-[2-[4-[methyl(propan-2-yl)carbamoyl]anilino]pyrimidin-4-yl]phenyl]benzamide
CID 24859531
4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide
CID 69269219
N-butan-2-yl-2-(4-ethylanilino)pyrimidine-4-carboxamide
CID 109297372
N-butan-2-yl-4-(pyrido[2,3-b]pyrazin-6-ylamino)benzamide
CID 133309570
ethyl 4-[[4-(butan-2-ylcarbamoyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109321533

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide?
The IUPAC name of 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide (CID 69267186) is 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide?
The canonical SMILES for 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide is CCC(C)NC(=O)c1ccc(Nc2nccc(-c3cccc(C(N)=O)c3C)n2)cc1.
What is the InChIKey of 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide?
The InChIKey is NLMHSFCDANSNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-4-14(2)26-22(30)16-8-10-17(11-9-16)27-23-25-13-12-20(28-23)18-6-5-7-19(15(18)3)21(24)29/h5-14H,4H2,1-3H3,(H2,24,29)(H,26,30)(H,25,27,28).
What are the key properties of 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide?
3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide has a molecular weight of 403.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 69267186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).