3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile

C20H18N6O2 — CID 10177405

IUPAC3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
SMILESCn1c(N2CCOC(c3cccc(C#N)c3)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C20H18N6O2/c1-25-19(27)10-17(16-5-6-22-13-23-16)24-20(25)26-7-8-28-18(12-26)15-4-2-3-14(9-15)11-21/h2-6,9-10,13,18H,7-8,12H2,1H3
InChIKeyYOYCGWLPKVFVNA-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.69
Rot. Bonds3

About 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile

3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile (PubChem CID 10177405) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
PubChem CID10177405
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile
SMILESCn1c(N2CCOC(c3cccc(C#N)c3)C2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C20H18N6O2/c1-25-19(27)10-17(16-5-6-22-13-23-16)24-20(25)26-7-8-28-18(12-26)15-4-2-3-14(9-15)11-21/h2-6,9-10,13,18H,7-8,12H2,1H3
InChIKeyYOYCGWLPKVFVNA-UHFFFAOYSA-N
XLogP1.69
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(dimethylamino)-N-[4-[(2S)-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]phenyl]acetamide
CID 11669560
2-[2-(3-methoxyphenyl)morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 10156508
2-[7-(2-methoxyphenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 67281261
3-methyl-6-pyridin-4-yl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]morpholin-4-yl]pyrimidin-4-one
CID 59794151
3-methyl-2-[7-[4-(1,2,4-oxadiazol-3-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyrimidin-4-ylpyrimidin-4-one
CID 67281326
3-[(2S)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741803
3-[(2R)-4-(3-pyrimidin-4-ylpropanoyl)morpholin-2-yl]benzonitrile
CID 124741802
2-[(6S)-6-(4-isocyanophenyl)-1,4-oxazepan-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 87412078
2-[3-(4-chlorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11269073
2-[2-[4-(3-hydroxyazetidin-1-yl)phenyl]morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 11640345
3-methyl-2-[2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,4-oxazepan-4-yl]-6-pyridin-4-ylpyrimidin-4-one
CID 67282692
3-methyl-2-(5-methyl-1,4-oxazepan-4-yl)-6-pyrimidin-4-ylpyrimidin-4-one
CID 67281369

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile?
The IUPAC name of 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile (CID 10177405) is 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile is Cn1c(N2CCOC(c3cccc(C#N)c3)C2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile?
The InChIKey is YOYCGWLPKVFVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-25-19(27)10-17(16-5-6-22-13-23-16)24-20(25)26-7-8-28-18(12-26)15-4-2-3-14(9-15)11-21/h2-6,9-10,13,18H,7-8,12H2,1H3.
What are the key properties of 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile?
3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile has a molecular weight of 374.40 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)morpholin-2-yl]benzonitrile is sourced from PubChem (CID 10177405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).