2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile

C20H19ClN4O — CID 108776475

IUPAC2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2oc(C)c(C)c2C#N)n1
InChIInChI=1S/C20H19ClN4O/c1-11-13(3)26-20(18(11)10-22)25-19-17(12(2)23-14(4)24-19)9-15-5-7-16(21)8-6-15/h5-8H,9H2,1-4H3,(H,23,24,25)
InChIKeyHWOQEUMDCCCCET-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.16
Rot. Bonds4

About 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile

2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 108776475) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile
PubChem CID108776475
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2oc(C)c(C)c2C#N)n1
InChIInChI=1S/C20H19ClN4O/c1-11-13(3)26-20(18(11)10-22)25-19-17(12(2)23-14(4)24-19)9-15-5-7-16(21)8-6-15/h5-8H,9H2,1-4H3,(H,23,24,25)
InChIKeyHWOQEUMDCCCCET-UHFFFAOYSA-N
XLogP5.16
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]amino]-4,5-diphenylfuran-3-carbonitrile
CID 108774428
5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108772072
N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
CID 108777792
5-[(4-chlorophenyl)methyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2,6-dimethylpyrimidin-4-amine
CID 108778080
5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]pyrimidin-4-amine
CID 108779643
3-[(4-chlorophenyl)methylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535199
2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
CID 108773866
5-benzyl-2,6-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
CID 108773237
4-chloro-6-[(4-chlorophenyl)methyl]-2-methylpyrimidine
CID 121205787
3-[2-(4-chlorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
CID 31535380
N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775625
N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227591

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile (CID 108776475) is 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2oc(C)c(C)c2C#N)n1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is HWOQEUMDCCCCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-11-13(3)26-20(18(11)10-22)25-19-17(12(2)23-14(4)24-19)9-15-5-7-16(21)8-6-15/h5-8H,9H2,1-4H3,(H,23,24,25).
What are the key properties of 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile?
2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 366.85 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 108776475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).