2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one

C20H17F3N4O3 — CID 91817838

IUPAC2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one
SMILESCc1nc(N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H17F3N4O3/c1-12-24-17(20(21,22)23)11-18(25-12)26-6-8-27(9-7-26)19(29)16-10-14(28)13-4-2-3-5-15(13)30-16/h2-5,10-11H,6-9H2,1H3
InChIKeyAYTRYYLMCYQOCB-UHFFFAOYSA-N
MW418.38 g/mol
LogP2.87
Rot. Bonds2

About 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one

2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one (PubChem CID 91817838) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one
PubChem CID91817838
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one
SMILESCc1nc(N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H17F3N4O3/c1-12-24-17(20(21,22)23)11-18(25-12)26-6-8-27(9-7-26)19(29)16-10-14(28)13-4-2-3-5-15(13)30-16/h2-5,10-11H,6-9H2,1H3
InChIKeyAYTRYYLMCYQOCB-UHFFFAOYSA-N
XLogP2.87
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazine-1-carbonyl]chromen-4-one
CID 122334648
(2-bromophenyl)-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631610
2-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]chromen-4-one
CID 55620728
furan-3-yl-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 91631637
2-[4-(4-fluorophenyl)piperazine-1-carbonyl]chromen-4-one
CID 9081959
[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-2-ylmethanone
CID 91631599
2-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one
CID 90517016
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 91631639
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
2-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]chromen-4-one
CID 122346128
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022
1-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 91892385

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one (CID 91817838) is 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one is Cc1nc(N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one?
The InChIKey is AYTRYYLMCYQOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-12-24-17(20(21,22)23)11-18(25-12)26-6-8-27(9-7-26)19(29)16-10-14(28)13-4-2-3-5-15(13)30-16/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one?
2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one has a molecular weight of 418.38 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 91817838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).