5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one

C16H10F9N3O — CID 172788135

IUPAC5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C16H10F9N3O/c17-14(18,19)6-1-4-8(9(5-6)15(20,21)22)12-27-11(16(23,24)25)10(26)13(29)28(12)7-2-3-7/h1,4-5,7H,2-3,26H2
InChIKeyPEMDWGZWTVMTOQ-UHFFFAOYSA-N
MW431.26 g/mol
LogP4.88
Rot. Bonds2

About 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one

5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172788135) has the molecular formula C16H10F9N3O and a molecular weight of 431.26 g/mol. Its IUPAC name is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172788135
Molecular FormulaC16H10F9N3O
Molecular Weight431.26 g/mol
Exact Mass431.07
IUPAC Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESNc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)n(C2CC2)c1=O
InChIInChI=1S/C16H10F9N3O/c17-14(18,19)6-1-4-8(9(5-6)15(20,21)22)12-27-11(16(23,24)25)10(26)13(29)28(12)7-2-3-7/h1,4-5,7H,2-3,26H2
InChIKeyPEMDWGZWTVMTOQ-UHFFFAOYSA-N
XLogP4.88
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.26
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Dipropylamino-3-ethyl-6-methyl-2-(2,4,6-trimethyl-phenyl)-3H-pyrimidin-4-one
CID 22324340
5-Dipropylamino-3,6-dimethyl-2-(2,4,6-trimethyl-phenyl)-3H-pyrimidin-4-one
CID 44318119
US10829487, Example I-38
CID 138750572
US10829487, Example I-39
CID 138750757
US10829487, Example I-21
CID 138750997
US10829487, Example I-37
CID 138751102
US10829487, Example I-157
CID 138751263
US10829487, Example I-20
CID 138751265
5-(dipropylamino)-4-methyl-2-(2,4,6-trimethylphenyl)-1H-pyrimidin-6-one
CID 135553005
2-[3,5-bis(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 135416995
2-{3-[(2,4-dimethyl-3-oxo-1-piperazinyl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-4(3H)-pyrimidinone
CID 135887636
1-ethyl-N-[1-(4-fluorophenyl)cyclopropyl]-5-methyl-2-(4-methylphenyl)-6-oxopyrimidine-4-carboxamide
CID 60057897

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one (CID 172788135) is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one is Nc1c(C(F)(F)F)nc(-c2ccc(C(F)(F)F)cc2C(F)(F)F)n(C2CC2)c1=O.
What is the InChIKey of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is PEMDWGZWTVMTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F9N3O/c17-14(18,19)6-1-4-8(9(5-6)15(20,21)22)12-27-11(16(23,24)25)10(26)13(29)28(12)7-2-3-7/h1,4-5,7H,2-3,26H2.
What are the key properties of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 431.26 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-cyclopropyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172788135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).