2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

C21H24N6O2 — CID 25005988

IUPAC2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCOc1cccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)c1
InChIInChI=1S/C21H24N6O2/c1-15-13-26(16-5-4-6-17(11-16)29-3)9-10-27(15)21-24-19(12-20(28)25(21)2)18-7-8-22-14-23-18/h4-8,11-12,14-15H,9-10,13H2,1-3H3/t15-/m1/s1
InChIKeyIJJVAGUSYJJKAW-OAHLLOKOSA-N
MW392.46 g/mol
LogP1.96
Rot. Bonds4

About 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one

2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (PubChem CID 25005988) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
PubChem CID25005988
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
SMILESCOc1cccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)c1
InChIInChI=1S/C21H24N6O2/c1-15-13-26(16-5-4-6-17(11-16)29-3)9-10-27(15)21-24-19(12-20(28)25(21)2)18-7-8-22-14-23-18/h4-8,11-12,14-15H,9-10,13H2,1-3H3/t15-/m1/s1
InChIKeyIJJVAGUSYJJKAW-OAHLLOKOSA-N
XLogP1.96
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The IUPAC name of 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one (CID 25005988) is 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is COc1cccc(N2CCN(c3nc(-c4ccncn4)cc(=O)n3C)[C@H](C)C2)c1.
What is the InChIKey of 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
The InChIKey is IJJVAGUSYJJKAW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-15-13-26(16-5-4-6-17(11-16)29-3)9-10-27(15)21-24-19(12-20(28)25(21)2)18-7-8-22-14-23-18/h4-8,11-12,14-15H,9-10,13H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one?
2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one has a molecular weight of 392.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(3-methoxyphenyl)-2-methylpiperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one is sourced from PubChem (CID 25005988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).