[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone

C16H17BrN4O — CID 109298556

IUPAC[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccnc(Nc2cccc(Br)c2)n1)N1CCCCC1
InChIInChI=1S/C16H17BrN4O/c17-12-5-4-6-13(11-12)19-16-18-8-7-14(20-16)15(22)21-9-2-1-3-10-21/h4-8,11H,1-3,9-10H2,(H,18,19,20)
InChIKeyRHRTVCRSVNFNEO-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.61
Rot. Bonds3

About [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone

[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone (PubChem CID 109298556) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
PubChem CID109298556
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC Name[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccnc(Nc2cccc(Br)c2)n1)N1CCCCC1
InChIInChI=1S/C16H17BrN4O/c17-12-5-4-6-13(11-12)19-16-18-8-7-14(20-16)15(22)21-9-2-1-3-10-21/h4-8,11H,1-3,9-10H2,(H,18,19,20)
InChIKeyRHRTVCRSVNFNEO-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-(azepane-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109313344
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792
azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
CID 109264922
[2-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298574
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone
CID 109313388
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350
[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 75538843
[2-(3-methylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299212
1-[3-[[4-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 109300644
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
CID 174220417

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone (CID 109298556) is [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone is O=C(c1ccnc(Nc2cccc(Br)c2)n1)N1CCCCC1.
What is the InChIKey of [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
The InChIKey is RHRTVCRSVNFNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c17-12-5-4-6-13(11-12)19-16-18-8-7-14(20-16)15(22)21-9-2-1-3-10-21/h4-8,11H,1-3,9-10H2,(H,18,19,20).
What are the key properties of [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone?
[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone has a molecular weight of 361.24 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 109298556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).