N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide

C22H21Cl2N5O — CID 56665582

IUPACN-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C22H21Cl2N5O/c23-18-3-1-16(2-4-18)21(17-13-25-15-26-14-17)28-9-11-29(12-10-28)22(30)27-20-7-5-19(24)6-8-20/h1-8,13-15,21H,9-12H2,(H,27,30)
InChIKeyDADLNOHKJYKRLL-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.72
Rot. Bonds4

About N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide

N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide (PubChem CID 56665582) has the molecular formula C22H21Cl2N5O and a molecular weight of 442.35 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide
PubChem CID56665582
Molecular FormulaC22H21Cl2N5O
Molecular Weight442.35 g/mol
Exact Mass441.11
IUPAC NameN-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1
InChIInChI=1S/C22H21Cl2N5O/c23-18-3-1-16(2-4-18)21(17-13-25-15-26-14-17)28-9-11-29(12-10-28)22(30)27-20-7-5-19(24)6-8-20/h1-8,13-15,21H,9-12H2,(H,27,30)
InChIKeyDADLNOHKJYKRLL-UHFFFAOYSA-N
XLogP4.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide (CID 56665582) is N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CCN(C(c2ccc(Cl)cc2)c2cncnc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide?
The InChIKey is DADLNOHKJYKRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O/c23-18-3-1-16(2-4-18)21(17-13-25-15-26-14-17)28-9-11-29(12-10-28)22(30)27-20-7-5-19(24)6-8-20/h1-8,13-15,21H,9-12H2,(H,27,30).
What are the key properties of N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide has a molecular weight of 442.35 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]piperazine-1-carboxamide is sourced from PubChem (CID 56665582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).