1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C16H22N6O2 — CID 56798175

IUPAC1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCOc1ccnc(N2CCN(C(=O)CCc3cnn(C)c3)CC2)n1
InChIInChI=1S/C16H22N6O2/c1-20-12-13(11-18-20)3-4-15(23)21-7-9-22(10-8-21)16-17-6-5-14(19-16)24-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyJPBGEEJGJZKHJQ-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.50
Rot. Bonds5

About 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 56798175) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID56798175
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCOc1ccnc(N2CCN(C(=O)CCc3cnn(C)c3)CC2)n1
InChIInChI=1S/C16H22N6O2/c1-20-12-13(11-18-20)3-4-15(23)21-7-9-22(10-8-21)16-17-6-5-14(19-16)24-2/h5-6,11-12H,3-4,7-10H2,1-2H3
InChIKeyJPBGEEJGJZKHJQ-UHFFFAOYSA-N
XLogP0.50
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 56798175) is 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is COc1ccnc(N2CCN(C(=O)CCc3cnn(C)c3)CC2)n1.
What is the InChIKey of 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is JPBGEEJGJZKHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-20-12-13(11-18-20)3-4-15(23)21-7-9-22(10-8-21)16-17-6-5-14(19-16)24-2/h5-6,11-12H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 330.39 g/mol, XLogP of 0.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 56798175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).