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

C22H21N5O2 — CID 68871427

IUPAC3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-c1ccnc(Nc2ccc(C(=O)NC3CC3)cc2)n1
InChIInChI=1S/C22H21N5O2/c1-13-17(3-2-4-18(13)20(23)28)19-11-12-24-22(27-19)26-16-7-5-14(6-8-16)21(29)25-15-9-10-15/h2-8,11-12,15H,9-10H2,1H3,(H2,23,28)(H,25,29)(H,24,26,27)
InChIKeyUDVXZSYAACEXJC-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.19
Rot. Bonds6

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

3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide (PubChem CID 68871427) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
PubChem CID68871427
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
SMILESCc1c(C(N)=O)cccc1-c1ccnc(Nc2ccc(C(=O)NC3CC3)cc2)n1
InChIInChI=1S/C22H21N5O2/c1-13-17(3-2-4-18(13)20(23)28)19-11-12-24-22(27-19)26-16-7-5-14(6-8-16)21(29)25-15-9-10-15/h2-8,11-12,15H,9-10H2,1H3,(H2,23,28)(H,25,29)(H,24,26,27)
InChIKeyUDVXZSYAACEXJC-UHFFFAOYSA-N
XLogP3.19
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.19
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-(butan-2-ylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide
CID 69267186
3-[2-[4-[ethyl(propan-2-yl)carbamoyl]anilino]pyrimidin-4-yl]-2-methylbenzamide
CID 68870664
N-cyclopropyl-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563066
[4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68872034
4-[[4-(6,8-dimethyl-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-7-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 59185793
N-(1-methylpiperidin-4-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563117
4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]-N,N-dibenzylbenzamide
CID 69269219
2-(4-acetamidoanilino)-N-cyclopropylpyrimidine-4-carboxamide
CID 109295859
4-tert-butyl-N-[2-methyl-3-[2-[4-[methyl(propan-2-yl)carbamoyl]anilino]pyrimidin-4-yl]phenyl]benzamide
CID 24859531
N-[4-(cyclopropylcarbamoyl)phenyl]quinoline-8-carboxamide
CID 51300002
N-(1,1-dioxothiolan-3-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 69078926

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide?
The IUPAC name of 3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide (CID 68871427) is 3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for 3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide?
The canonical SMILES for 3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide is Cc1c(C(N)=O)cccc1-c1ccnc(Nc2ccc(C(=O)NC3CC3)cc2)n1.
What is the InChIKey of 3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide?
The InChIKey is UDVXZSYAACEXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-13-17(3-2-4-18(13)20(23)28)19-11-12-24-22(27-19)26-16-7-5-14(6-8-16)21(29)25-15-9-10-15/h2-8,11-12,15H,9-10H2,1H3,(H2,23,28)(H,25,29)(H,24,26,27).
What are the key properties of 3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide?
3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide has a molecular weight of 387.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(cyclopropylcarbamoyl)anilino]pyrimidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 68871427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).