N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide

C22H23ClN6O2 — CID 134797675

IUPACN-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCOc1ccccc1Nc1ccnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H23ClN6O2/c1-31-19-5-3-2-4-18(19)26-20-10-11-24-21(27-20)28-12-14-29(15-13-28)22(30)25-17-8-6-16(23)7-9-17/h2-11H,12-15H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyZNTIJSFQTZIOCU-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.24
Rot. Bonds5

About N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide

N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 134797675) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID134797675
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC NameN-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCOc1ccccc1Nc1ccnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C22H23ClN6O2/c1-31-19-5-3-2-4-18(19)26-20-10-11-24-21(27-20)28-12-14-29(15-13-28)22(30)25-17-8-6-16(23)7-9-17/h2-11H,12-15H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyZNTIJSFQTZIOCU-UHFFFAOYSA-N
XLogP4.24
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide (CID 134797675) is N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide is COc1ccccc1Nc1ccnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is ZNTIJSFQTZIOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-31-19-5-3-2-4-18(19)26-20-10-11-24-21(27-20)28-12-14-29(15-13-28)22(30)25-17-8-6-16(23)7-9-17/h2-11H,12-15H2,1H3,(H,25,30)(H,24,26,27).
What are the key properties of N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide?
N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[4-(2-methoxyanilino)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 134797675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).