N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine

C21H22ClN5O — CID 112864713

IUPACN-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3cc(Nc4ccccc4Cl)ncn3)CC2)cc1
InChIInChI=1S/C21H22ClN5O/c1-28-17-8-6-16(7-9-17)26-10-12-27(13-11-26)21-14-20(23-15-24-21)25-19-5-3-2-4-18(19)22/h2-9,14-15H,10-13H2,1H3,(H,23,24,25)
InChIKeyPQUJQHSUDSGRAW-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.21
Rot. Bonds5

About N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine

N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine (PubChem CID 112864713) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
PubChem CID112864713
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC NameN-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3cc(Nc4ccccc4Cl)ncn3)CC2)cc1
InChIInChI=1S/C21H22ClN5O/c1-28-17-8-6-16(7-9-17)26-10-12-27(13-11-26)21-14-20(23-15-24-21)25-19-5-3-2-4-18(19)22/h2-9,14-15H,10-13H2,1H3,(H,23,24,25)
InChIKeyPQUJQHSUDSGRAW-UHFFFAOYSA-N
XLogP4.21
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylphenyl)pyrimidin-4-amine
CID 112864698
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)pyrimidin-4-amine
CID 112862333
6-N-(2-chlorophenyl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-4,6-diamine
CID 112865751
4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine
CID 163353209
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
N-(2-methoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857120
N-(4-ethoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862274
4-N-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861730
6-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)pyrimidin-4-amine
CID 112863144
4-N,6-N-bis(2-chlorophenyl)pyrimidine-4,6-diamine
CID 112865738
N-(2,5-dimethoxyphenyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 112857127
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine (CID 112864713) is N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine is COc1ccc(N2CCN(c3cc(Nc4ccccc4Cl)ncn3)CC2)cc1.
What is the InChIKey of N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is PQUJQHSUDSGRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-28-17-8-6-16(7-9-17)26-10-12-27(13-11-26)21-14-20(23-15-24-21)25-19-5-3-2-4-18(19)22/h2-9,14-15H,10-13H2,1H3,(H,23,24,25).
What are the key properties of N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine?
N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 395.89 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 112864713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).