4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C16H21N5O — CID 25131229

IUPAC4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCOc1cccc(-c2cc(N3CCN(C)CC3)nc(N)n2)c1
InChIInChI=1S/C16H21N5O/c1-20-6-8-21(9-7-20)15-11-14(18-16(17)19-15)12-4-3-5-13(10-12)22-2/h3-5,10-11H,6-9H2,1-2H3,(H2,17,18,19)
InChIKeyJNBIWTQSSTVWAN-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.49
Rot. Bonds3

About 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 25131229) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID25131229
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESCOc1cccc(-c2cc(N3CCN(C)CC3)nc(N)n2)c1
InChIInChI=1S/C16H21N5O/c1-20-6-8-21(9-7-20)15-11-14(18-16(17)19-15)12-4-3-5-13(10-12)22-2/h3-5,10-11H,6-9H2,1-2H3,(H2,17,18,19)
InChIKeyJNBIWTQSSTVWAN-UHFFFAOYSA-N
XLogP1.49
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 25131229) is 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is COc1cccc(-c2cc(N3CCN(C)CC3)nc(N)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is JNBIWTQSSTVWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-20-6-8-21(9-7-20)15-11-14(18-16(17)19-15)12-4-3-5-13(10-12)22-2/h3-5,10-11H,6-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 299.38 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 25131229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).