N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide

C21H26ClN5O — CID 90349850

IUPACN-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCc1cc(C)nc(N2CCN(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C21H26ClN5O/c1-15-13-16(2)24-20(23-15)25-9-11-26(12-10-25)21(28)27(14-17-3-4-17)19-7-5-18(22)6-8-19/h5-8,13,17H,3-4,9-12,14H2,1-2H3
InChIKeyFLTPDBNXYFVKBI-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.91
Rot. Bonds4

About N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide

N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide (PubChem CID 90349850) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide
PubChem CID90349850
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC NameN-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide
SMILESCc1cc(C)nc(N2CCN(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C21H26ClN5O/c1-15-13-16(2)24-20(23-15)25-9-11-26(12-10-25)21(28)27(14-17-3-4-17)19-7-5-18(22)6-8-19/h5-8,13,17H,3-4,9-12,14H2,1-2H3
InChIKeyFLTPDBNXYFVKBI-UHFFFAOYSA-N
XLogP3.91
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide (CID 90349850) is N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide is Cc1cc(C)nc(N2CCN(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide?
The InChIKey is FLTPDBNXYFVKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-15-13-16(2)24-20(23-15)25-9-11-26(12-10-25)21(28)27(14-17-3-4-17)19-7-5-18(22)6-8-19/h5-8,13,17H,3-4,9-12,14H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide?
N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide has a molecular weight of 399.93 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-(cyclopropylmethyl)-4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 90349850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).