2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine

C23H27N5O — CID 112890301

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(NCc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C23H27N5O/c1-18-3-5-19(6-4-18)17-25-22-11-12-24-23(26-22)28-15-13-27(14-16-28)20-7-9-21(29-2)10-8-20/h3-12H,13-17H2,1-2H3,(H,24,25,26)
InChIKeySXFIUKVHQCJJRJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.73
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine

2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine (PubChem CID 112890301) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
PubChem CID112890301
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(NCc4ccc(C)cc4)n3)CC2)cc1
InChIInChI=1S/C23H27N5O/c1-18-3-5-19(6-4-18)17-25-22-11-12-24-23(26-22)28-15-13-27(14-16-28)20-7-9-21(29-2)10-8-20/h3-12H,13-17H2,1-2H3,(H,24,25,26)
InChIKeySXFIUKVHQCJJRJ-UHFFFAOYSA-N
XLogP3.73
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.73
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

2-N-[(4-methoxyphenyl)methyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890248
N-(4-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112901738
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112891387
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-phenylpyrimidin-4-amine
CID 112901716
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951053
N-[2-(4-methoxyphenyl)ethyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 112886567
N-cyclohexyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112884822
N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888087
N-[2-(4-methoxyphenoxy)ethyl]-2-morpholin-4-ylpyrimidin-4-amine
CID 112886594
N-benzyl-2-morpholin-4-ylpyrimidin-4-amine
CID 46891015
N-[(4-methoxyphenyl)methyl]-2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112872910
2-piperidin-1-yl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 112884645

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine (CID 112890301) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine is COc1ccc(N2CCN(c3nccc(NCc4ccc(C)cc4)n3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?
The InChIKey is SXFIUKVHQCJJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-18-3-5-19(6-4-18)17-25-22-11-12-24-23(26-22)28-15-13-27(14-16-28)20-7-9-21(29-2)10-8-20/h3-12H,13-17H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine has a molecular weight of 389.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 112890301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).