N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine

C23H27N5O — CID 112890848

IUPACN-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(N(C)Cc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C23H27N5O/c1-26(18-19-6-4-3-5-7-19)22-12-13-24-23(25-22)28-16-14-27(15-17-28)20-8-10-21(29-2)11-9-20/h3-13H,14-18H2,1-2H3
InChIKeyKTINSYYYBLMVOK-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.45
Rot. Bonds6

About N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine

N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine (PubChem CID 112890848) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
PubChem CID112890848
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC NameN-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine
SMILESCOc1ccc(N2CCN(c3nccc(N(C)Cc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C23H27N5O/c1-26(18-19-6-4-3-5-7-19)22-12-13-24-23(25-22)28-16-14-27(15-17-28)20-8-10-21(29-2)11-9-20/h3-13H,14-18H2,1-2H3
InChIKeyKTINSYYYBLMVOK-UHFFFAOYSA-N
XLogP3.45
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine?
The IUPAC name of N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine (CID 112890848) is N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine?
The canonical SMILES for N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine is COc1ccc(N2CCN(c3nccc(N(C)Cc4ccccc4)n3)CC2)cc1.
What is the InChIKey of N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine?
The InChIKey is KTINSYYYBLMVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-26(18-19-6-4-3-5-7-19)22-12-13-24-23(25-22)28-16-14-27(15-17-28)20-8-10-21(29-2)11-9-20/h3-13H,14-18H2,1-2H3.
What are the key properties of N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine?
N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine has a molecular weight of 389.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 112890848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).