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

C15H15BrN4O — CID 109297774

IUPAC[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccnc(Nc2ccc(Br)cc2)n1)N1CCCC1
InChIInChI=1S/C15H15BrN4O/c16-11-3-5-12(6-4-11)18-15-17-8-7-13(19-15)14(21)20-9-1-2-10-20/h3-8H,1-2,9-10H2,(H,17,18,19)
InChIKeyCNDLCTMPZGXUCF-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.22
Rot. Bonds3

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

[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 109297774) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is [2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID109297774
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccnc(Nc2ccc(Br)cc2)n1)N1CCCC1
InChIInChI=1S/C15H15BrN4O/c16-11-3-5-12(6-4-11)18-15-17-8-7-13(19-15)14(21)20-9-1-2-10-20/h3-8H,1-2,9-10H2,(H,17,18,19)
InChIKeyCNDLCTMPZGXUCF-UHFFFAOYSA-N
XLogP3.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302620
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350
[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298574
morpholin-4-yl-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109300656
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
[2-(2-bromo-4-methylanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297812
azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone
CID 109313388

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 109297774) is [2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1ccnc(Nc2ccc(Br)cc2)n1)N1CCCC1.
What is the InChIKey of [2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CNDLCTMPZGXUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c16-11-3-5-12(6-4-11)18-15-17-8-7-13(19-15)14(21)20-9-1-2-10-20/h3-8H,1-2,9-10H2,(H,17,18,19).
What are the key properties of [2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 347.22 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109297774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).