N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide

C23H25ClN6O — CID 22585331

IUPACN-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H25ClN6O/c1-16-6-8-19(9-7-16)26-21-14-17(2)25-22(28-21)29-10-12-30(13-11-29)23(31)27-20-5-3-4-18(24)15-20/h3-9,14-15H,10-13H2,1-2H3,(H,27,31)(H,25,26,28)
InChIKeyPULHAZPGEQGVFB-UHFFFAOYSA-N
MW436.95 g/mol
LogP4.84
Rot. Bonds4

About N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide

N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide (PubChem CID 22585331) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
PubChem CID22585331
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC NameN-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
SMILESCc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C23H25ClN6O/c1-16-6-8-19(9-7-16)26-21-14-17(2)25-22(28-21)29-10-12-30(13-11-29)23(31)27-20-5-3-4-18(24)15-20/h3-9,14-15H,10-13H2,1-2H3,(H,27,31)(H,25,26,28)
InChIKeyPULHAZPGEQGVFB-UHFFFAOYSA-N
XLogP4.84
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide (CID 22585331) is N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide is Cc1ccc(Nc2cc(C)nc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)n2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide?
The InChIKey is PULHAZPGEQGVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-16-6-8-19(9-7-16)26-21-14-17(2)25-22(28-21)29-10-12-30(13-11-29)23(31)27-20-5-3-4-18(24)15-20/h3-9,14-15H,10-13H2,1-2H3,(H,27,31)(H,25,26,28).
What are the key properties of N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide?
N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide has a molecular weight of 436.95 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 22585331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).