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

C16H17BrN4O — CID 109297812

IUPAC[2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Nc2nccc(C(=O)N3CCCC3)n2)c(Br)c1
InChIInChI=1S/C16H17BrN4O/c1-11-4-5-13(12(17)10-11)19-16-18-7-6-14(20-16)15(22)21-8-2-3-9-21/h4-7,10H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyMMNFVQSRCYJGRI-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.53
Rot. Bonds3

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

[2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 109297812) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID109297812
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name[2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Nc2nccc(C(=O)N3CCCC3)n2)c(Br)c1
InChIInChI=1S/C16H17BrN4O/c1-11-4-5-13(12(17)10-11)19-16-18-7-6-14(20-16)15(22)21-8-2-3-9-21/h4-7,10H,2-3,8-9H2,1H3,(H,18,19,20)
InChIKeyMMNFVQSRCYJGRI-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

1-[4-[2-(2,4-dimethylanilino)pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109303170
[2-(2-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302335
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302591
[2-(2,5-dimethylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109310669
[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556
[2-(2-bromoanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300664
2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide
CID 109296661
2-(2-bromo-4-methylanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299940
2-(2-bromo-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312167
2-(2-bromo-4-methylanilino)-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311936
[2-(4-bromo-3-methylanilino)pyrimidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 109312841

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 109297812) is [2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(Nc2nccc(C(=O)N3CCCC3)n2)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is MMNFVQSRCYJGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c1-11-4-5-13(12(17)10-11)19-16-18-7-6-14(20-16)15(22)21-8-2-3-9-21/h4-7,10H,2-3,8-9H2,1H3,(H,18,19,20).
What are the key properties of [2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
[2-(2-bromo-4-methylanilino)pyrimidin-4-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-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109297812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).