1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone

C18H22N6O2 — CID 10291693

IUPAC1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)=O)n3)[C@@H](C)C2)n1
InChIInChI=1S/C18H22N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-12H,9-10H2,1-4H3/t11-,12+
InChIKeyHGXYUDRHKSGZCJ-TXEJJXNPSA-N
MW354.41 g/mol
LogP1.78
Rot. Bonds4

About 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone

1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone (PubChem CID 10291693) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone
PubChem CID10291693
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)=O)n3)[C@@H](C)C2)n1
InChIInChI=1S/C18H22N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-12H,9-10H2,1-4H3/t11-,12+
InChIKeyHGXYUDRHKSGZCJ-TXEJJXNPSA-N
XLogP1.78
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone (CID 10291693) is 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone is CC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)=O)n3)[C@@H](C)C2)n1.
What is the InChIKey of 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone?
The InChIKey is HGXYUDRHKSGZCJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-12H,9-10H2,1-4H3/t11-,12+.
What are the key properties of 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone?
1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone has a molecular weight of 354.41 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,5R)-4-(2-acetylpyrimidin-4-yl)-3,5-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanone is sourced from PubChem (CID 10291693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).