1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone

C20H17ClF2N4O — CID 58318858

IUPAC1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone
SMILESCN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1
InChIInChI=1S/C20H17ClF2N4O/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18/h3-7,9-12H,8H2,1-2H3
InChIKeyYRSPGHWLTKOYIX-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.83
Rot. Bonds6

About 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone

1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone (PubChem CID 58318858) has the molecular formula C20H17ClF2N4O and a molecular weight of 402.83 g/mol. Its IUPAC name is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone
PubChem CID58318858
Molecular FormulaC20H17ClF2N4O
Molecular Weight402.83 g/mol
Exact Mass402.11
IUPAC Name1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone
SMILESCN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1
InChIInChI=1S/C20H17ClF2N4O/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18/h3-7,9-12H,8H2,1-2H3
InChIKeyYRSPGHWLTKOYIX-UHFFFAOYSA-N
XLogP4.83
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone with MolForge

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Related Compounds

Pyrimidine-4-carboxamide, 65
CID 44520946
Pyrimidine-4-carboxamide, 66
CID 44520960
7-(3-chlorophenyl)-2-(4-phenyl-1-piperazinyl)-7,8-dihydro-6H-quinazolin-5-one
CID 665827
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-(pyridin-3-yl)pyrimidin-2-ylamino)benzamide (A1)
CID 76401482
[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone
CID 56666999
3-Chloro-N-(6-chloro-4-(methyl(pyrimidin-5-yl)amino)pyridin-2-yl)benzamide
CID 51038160
3-chloro-N-[5-[ethyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide
CID 58349104
3-chloro-N-[2-[methyl(pyrimidin-5-yl)amino]-4-pyridinyl]benzamide
CID 58349116
3-chloro-N-[5-[methyl(pyrimidin-5-yl)amino]-3-pyridinyl]benzamide
CID 58349153
3-chloro-N-(6-fluoro-2-pyridinyl)-5-[methyl(pyrimidin-5-yl)amino]benzamide
CID 69936714
N-(6-chloro-2-pyridinyl)-4-fluoro-3-[methyl(pyrimidin-5-yl)amino]benzamide
CID 86766750
[4-[(6-Chloro-3-pyridinyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385517

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone (CID 58318858) is 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone is CN(c1cncnc1)c1cc(Cl)cc(C(=O)Cc2ccc(C(C)(F)F)cn2)c1.
What is the InChIKey of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone?
The InChIKey is YRSPGHWLTKOYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O/c1-20(22,23)14-3-4-16(26-9-14)8-19(28)13-5-15(21)7-17(6-13)27(2)18-10-24-12-25-11-18/h3-7,9-12H,8H2,1-2H3.
What are the key properties of 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone?
1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone has a molecular weight of 402.83 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-2-[5-(1,1-difluoroethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 58318858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).