[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C16H17BrN4O — CID 109249324

IUPAC[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CCCC3)cn2)cc1Br
InChIInChI=1S/C16H17BrN4O/c1-11-4-5-13(8-14(11)17)20-16-18-9-12(10-19-16)15(22)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,18,19,20)
InChIKeyCVBTZWQPIGIHAQ-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.53
Rot. Bonds3

About [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 109249324) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID109249324
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Nc2ncc(C(=O)N3CCCC3)cn2)cc1Br
InChIInChI=1S/C16H17BrN4O/c1-11-4-5-13(8-14(11)17)20-16-18-9-12(10-19-16)15(22)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,18,19,20)
InChIKeyCVBTZWQPIGIHAQ-UHFFFAOYSA-N
XLogP3.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249984
azepan-1-yl-[2-(3-bromo-4-methylanilino)-4-pyridinyl]methanone
CID 109176020
[2-(3,5-dimethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249992
azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
CID 109264922
[2-(3,4-dichloroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250070
[2-(3,4-difluoroanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250086
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261123
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254066
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249327
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 109249324) is [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(Nc2ncc(C(=O)N3CCCC3)cn2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CVBTZWQPIGIHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c1-11-4-5-13(8-14(11)17)20-16-18-9-12(10-19-16)15(22)21-6-2-3-7-21/h4-5,8-10H,2-3,6-7H2,1H3,(H,18,19,20).
What are the key properties of [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 361.24 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109249324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).