4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one

C14H16FN7O2 — CID 154830778

IUPAC4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=C(c1ncn[nH]1)N1CCN(c2nc(C3CC3)c(F)c(=O)[nH]2)CC1
InChIInChI=1S/C14H16FN7O2/c15-9-10(8-1-2-8)18-14(19-12(9)23)22-5-3-21(4-6-22)13(24)11-16-7-17-20-11/h7-8H,1-6H2,(H,16,17,20)(H,18,19,23)
InChIKeyBUYBWRAOSOPODY-UHFFFAOYSA-N
MW333.33 g/mol
LogP-0.13
Rot. Bonds3

About 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one

4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 154830778) has the molecular formula C14H16FN7O2 and a molecular weight of 333.33 g/mol. Its IUPAC name is 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID154830778
Molecular FormulaC14H16FN7O2
Molecular Weight333.33 g/mol
Exact Mass333.13
IUPAC Name4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=C(c1ncn[nH]1)N1CCN(c2nc(C3CC3)c(F)c(=O)[nH]2)CC1
InChIInChI=1S/C14H16FN7O2/c15-9-10(8-1-2-8)18-14(19-12(9)23)22-5-3-21(4-6-22)13(24)11-16-7-17-20-11/h7-8H,1-6H2,(H,16,17,20)(H,18,19,23)
InChIKeyBUYBWRAOSOPODY-UHFFFAOYSA-N
XLogP-0.13
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one (CID 154830778) is 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one is O=C(c1ncn[nH]1)N1CCN(c2nc(C3CC3)c(F)c(=O)[nH]2)CC1.
What is the InChIKey of 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is BUYBWRAOSOPODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN7O2/c15-9-10(8-1-2-8)18-14(19-12(9)23)22-5-3-21(4-6-22)13(24)11-16-7-17-20-11/h7-8H,1-6H2,(H,16,17,20)(H,18,19,23).
What are the key properties of 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one?
4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 333.33 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-fluoro-2-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 154830778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).