N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide

C16H17BrN4O — CID 67450594

IUPACN-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nccc(-c2ccc(Br)cc2)n1)C1CCNCC1
InChIInChI=1S/C16H17BrN4O/c17-13-3-1-11(2-4-13)14-7-10-19-16(20-14)21-15(22)12-5-8-18-9-6-12/h1-4,7,10,12,18H,5-6,8-9H2,(H,19,20,21,22)
InChIKeyZKSPMVFUNBVCAO-UHFFFAOYSA-N
MW361.24 g/mol
LogP2.84
Rot. Bonds3

About N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 67450594) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID67450594
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC NameN-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nccc(-c2ccc(Br)cc2)n1)C1CCNCC1
InChIInChI=1S/C16H17BrN4O/c17-13-3-1-11(2-4-13)14-7-10-19-16(20-14)21-15(22)12-5-8-18-9-6-12/h1-4,7,10,12,18H,5-6,8-9H2,(H,19,20,21,22)
InChIKeyZKSPMVFUNBVCAO-UHFFFAOYSA-N
XLogP2.84
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 67450594) is N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide is O=C(Nc1nccc(-c2ccc(Br)cc2)n1)C1CCNCC1.
What is the InChIKey of N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is ZKSPMVFUNBVCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c17-13-3-1-11(2-4-13)14-7-10-19-16(20-14)21-15(22)12-5-8-18-9-6-12/h1-4,7,10,12,18H,5-6,8-9H2,(H,19,20,21,22).
What are the key properties of N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 361.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 67450594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).