2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H16F3N5O2 — CID 162674085

IUPAC2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(NC2CCOCC2)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1
InChIInChI=1S/C14H16F3N5O2/c1-8-6-11(18-9-2-4-24-5-3-9)22(21-8)13-19-10(14(15,16)17)7-12(23)20-13/h6-7,9,18H,2-5H2,1H3,(H,19,20,23)
InChIKeyQGVKTFOFCKVACM-UHFFFAOYSA-N
MW343.31 g/mol
LogP1.87
Rot. Bonds3

About 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 162674085) has the molecular formula C14H16F3N5O2 and a molecular weight of 343.31 g/mol. Its IUPAC name is 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID162674085
Molecular FormulaC14H16F3N5O2
Molecular Weight343.31 g/mol
Exact Mass343.13
IUPAC Name2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(NC2CCOCC2)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1
InChIInChI=1S/C14H16F3N5O2/c1-8-6-11(18-9-2-4-24-5-3-9)22(21-8)13-19-10(14(15,16)17)7-12(23)20-13/h6-7,9,18H,2-5H2,1H3,(H,19,20,23)
InChIKeyQGVKTFOFCKVACM-UHFFFAOYSA-N
XLogP1.87
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2-methoxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162669511
2-[5-(ethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162676141
2-(5-Amino-3-methyl-1H-pyrazol-1-yl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 162645359
2-[5-(2-hydroxyethylamino)-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162659678
2-[5-[2-(dimethylamino)ethylamino]-3-methylpyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 162672135
N-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N'-(tetrahydro-2H-pyran-4-yl)urea
CID 72909167
1-Methyl-N-(3-methyl-1-(6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)piperidine-4-carboxamide
CID 168450238
2-(3-Methyl-5-(((tetrahydro-2H-pyran-4-yl)methyl)amino)-1H-pyrazol-1-yl)-6-(trifluoromethyl)pyrimidin-4(3H)-one
CID 168450342
N-(3-Methyl-1-(6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)tetrahydro-2H-pyran-4-carboxamide
CID 168450396
4-methyl-2-[3-methyl-5-(propan-2-ylamino)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 136232803
2-[5-(ethylamino)-3-methylpyrazol-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 136232804
4-methyl-2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-1H-pyrimidin-6-one
CID 136232805

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 162674085) is 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1cc(NC2CCOCC2)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1.
What is the InChIKey of 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is QGVKTFOFCKVACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O2/c1-8-6-11(18-9-2-4-24-5-3-9)22(21-8)13-19-10(14(15,16)17)7-12(23)20-13/h6-7,9,18H,2-5H2,1H3,(H,19,20,23).
What are the key properties of 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 343.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(oxan-4-ylamino)pyrazol-1-yl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 162674085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).