N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide

C30H32Cl2N10O2 — CID 139082052

IUPACN-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/2C15H16ClN5O/c2*16-12-2-4-13(5-3-12)19-15(22)21-10-8-20(9-11-21)14-17-6-1-7-18-14/h2*1-7H,8-11H2,(H,19,22)
InChIKeyISPHZQIHGXVZMT-UHFFFAOYSA-N
MW635.56 g/mol
LogP4.97
Rot. Bonds4

About N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 139082052) has the molecular formula C30H32Cl2N10O2 and a molecular weight of 635.56 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID139082052
Molecular FormulaC30H32Cl2N10O2
Molecular Weight635.56 g/mol
Exact Mass634.21
IUPAC NameN-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/2C15H16ClN5O/c2*16-12-2-4-13(5-3-12)19-15(22)21-10-8-20(9-11-21)14-17-6-1-7-18-14/h2*1-7H,8-11H2,(H,19,22)
InChIKeyISPHZQIHGXVZMT-UHFFFAOYSA-N
XLogP4.97
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 139082052) is N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is ISPHZQIHGXVZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16ClN5O/c2*16-12-2-4-13(5-3-12)19-15(22)21-10-8-20(9-11-21)14-17-6-1-7-18-14/h2*1-7H,8-11H2,(H,19,22).
What are the key properties of N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 635.56 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 139082052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).