3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile

C17H17N5O2 — CID 109324521

IUPAC3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CCOCC2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C17H17N5O2/c1-12-9-15(16(23)22-5-7-24-8-6-22)21-17(19-12)20-14-4-2-3-13(10-14)11-18/h2-4,9-10H,5-8H2,1H3,(H,19,20,21)
InChIKeyZILPLKMQJQJAOF-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.87
Rot. Bonds3

About 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile

3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 109324521) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID109324521
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C(=O)N2CCOCC2)nc(Nc2cccc(C#N)c2)n1
InChIInChI=1S/C17H17N5O2/c1-12-9-15(16(23)22-5-7-24-8-6-22)21-17(19-12)20-14-4-2-3-13(10-14)11-18/h2-4,9-10H,5-8H2,1H3,(H,19,20,21)
InChIKeyZILPLKMQJQJAOF-UHFFFAOYSA-N
XLogP1.87
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 100779117
3-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 109335602
3-[4-(morpholine-4-carbonyl)anilino]benzonitrile
CID 151868524
2-(3-cyanoanilino)-N-(2,6-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109338197
2-(3-cyanoanilino)-N-(2,6-diethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336643
2-anilino-N-(3-cyanophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334617
N-(3-chloro-2-methylphenyl)-2-(3-cyanoanilino)-6-methylpyrimidine-4-carboxamide
CID 109337220
2-(3-cyanoanilino)-6-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 109334286
2-(3-cyanoanilino)-6-methyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109324832
2-(3-cyanoanilino)-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109337603
4-[6-methyl-2-(3-methylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109326469
2-(3-cyanoanilino)-N-(4-ethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336338

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile (CID 109324521) is 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C(=O)N2CCOCC2)nc(Nc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ZILPLKMQJQJAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12-9-15(16(23)22-5-7-24-8-6-22)21-17(19-12)20-14-4-2-3-13(10-14)11-18/h2-4,9-10H,5-8H2,1H3,(H,19,20,21).
What are the key properties of 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile?
3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 323.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-6-(morpholine-4-carbonyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 109324521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).