[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

C17H12F3N5O — CID 134539250

IUPAC[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cnc(NCc2cncnc2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)14-3-1-2-12(4-14)15(26)13-8-24-16(25-9-13)23-7-11-5-21-10-22-6-11/h1-6,8-10H,7H2,(H,23,24,25)
InChIKeyYXUQMWCGELHLOO-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.13
Rot. Bonds5

About [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone

[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 134539250) has the molecular formula C17H12F3N5O and a molecular weight of 359.31 g/mol. Its IUPAC name is [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID134539250
Molecular FormulaC17H12F3N5O
Molecular Weight359.31 g/mol
Exact Mass359.10
IUPAC Name[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cnc(NCc2cncnc2)nc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F3N5O/c18-17(19,20)14-3-1-2-12(4-14)15(26)13-8-24-16(25-9-13)23-7-11-5-21-10-22-6-11/h1-6,8-10H,7H2,(H,23,24,25)
InChIKeyYXUQMWCGELHLOO-UHFFFAOYSA-N
XLogP3.13
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-Amino-5-(2-fluorobenzoyl)pyrimidin-2-ylamino]piperidine-1-carboxylic acid ethyl ester
CID 10249602
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,6-difluorophenyl)methanone
CID 11975075
vanin-1 inhibitor [PMID: 33196323]
CID 124112161
N-(2-pyridin-3-ylpyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzamide
CID 1488499
1-(4-Fluorophenyl)-4-(4-(5-fluoro-2-pyrimidinyl)-1-piperazinyl)butan-1-one
CID 131695
1-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)propan-1-one
CID 10827788
US10308615, Example 118
CID 124112178
(3-Methylphenyl){2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}methanone
CID 124112199
N-(5-phenylpyrimidin-2-yl)pyrimidine-5-carboxamide
CID 129240132
Phenyl{2-[(pyridin-3-ylmethyl)amino] pyrimidin-5-yl}methanone
CID 134539190
US10308615, Example 120
CID 134539206
US10308615, Example 65
CID 134539213

Frequently Asked Questions

What is the IUPAC name of [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 134539250) is [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cnc(NCc2cncnc2)nc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is YXUQMWCGELHLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O/c18-17(19,20)14-3-1-2-12(4-14)15(26)13-8-24-16(25-9-13)23-7-11-5-21-10-22-6-11/h1-6,8-10H,7H2,(H,23,24,25).
What are the key properties of [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone?
[2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 359.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrimidin-5-ylmethylamino)pyrimidin-5-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 134539250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).