4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile

C19H12F2N4O2 — CID 91758320

IUPAC4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(F)c(C(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)c(F)c1
InChIInChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)
InChIKeyFZZMKUKEMAVUGK-UHFFFAOYSA-N
MW366.33 g/mol
LogP3.61
Rot. Bonds5

About 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 91758320) has the molecular formula C19H12F2N4O2 and a molecular weight of 366.33 g/mol. Its IUPAC name is 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID91758320
Molecular FormulaC19H12F2N4O2
Molecular Weight366.33 g/mol
Exact Mass366.09
IUPAC Name4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1cc(F)c(C(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)c(F)c1
InChIInChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25)
InChIKeyFZZMKUKEMAVUGK-UHFFFAOYSA-N
XLogP3.61
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
(E)-3-anilino-1-[4-(2-pyrimidinyloxy)phenyl]-2-propen-1-one
CID 5525005
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724784
4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 72724988
N-cyclohexyl-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724989
4-[[4-[2,6-Difluoro-4-(furan-3-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 162510844
3-(3-Methoxyphenyl)-2-{2-[3-(2-methyl-4-pyrimidinyl)phenyl]hydrazono}-3-oxopropanenitrile
CID 5916340
(E)-1-[4-(2-pyrimidinyloxy)phenyl]-3-[3-(trifluoromethyl)anilino]-2-propen-1-one
CID 5525003
4-[[4-(2-Benzoyl-5-methoxy-phenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 71740323
4-[[5-Bromo-4-(2,6-difluoro-4-methoxy-benzoyl)pyrimidin-2-yl]amino]benzonitrile
CID 129907947
4-[[4-(4-Methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile
CID 129908184
4-[4-[2-(4-Cyanoanilino)pyrimidin-4-yl]oxyphenyl]-2,4-dioxobutanoic acid
CID 129909212

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile (CID 91758320) is 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile is COc1cc(F)c(C(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)c(F)c1.
What is the InChIKey of 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is FZZMKUKEMAVUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O2/c1-27-13-8-14(20)17(15(21)9-13)18(26)16-6-7-23-19(25-16)24-12-4-2-11(10-22)3-5-12/h2-9H,1H3,(H,23,24,25).
What are the key properties of 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 366.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-difluoro-4-methoxybenzoyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 91758320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).