3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile

C17H18N4O2 — CID 90304080

IUPAC3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
SMILESCC1CCn2c(cc(OCc3cccc(C#N)c3)nc2=O)N1C
InChIInChI=1S/C17H18N4O2/c1-12-6-7-21-16(20(12)2)9-15(19-17(21)22)23-11-14-5-3-4-13(8-14)10-18/h3-5,8-9,12H,6-7,11H2,1-2H3
InChIKeyZSNFOHFNQSXRSY-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.92
Rot. Bonds3

About 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile

3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile (PubChem CID 90304080) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
PubChem CID90304080
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile
SMILESCC1CCn2c(cc(OCc3cccc(C#N)c3)nc2=O)N1C
InChIInChI=1S/C17H18N4O2/c1-12-6-7-21-16(20(12)2)9-15(19-17(21)22)23-11-14-5-3-4-13(8-14)10-18/h3-5,8-9,12H,6-7,11H2,1-2H3
InChIKeyZSNFOHFNQSXRSY-UHFFFAOYSA-N
XLogP1.92
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile
CID 77107603
3-[2-fluoro-4-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]phenoxy]benzonitrile
CID 71243770
(2R)-8-[[4-(3-chloro-4-fluorophenoxy)-3,5-difluorophenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105028
(2S)-8-[[3,5-difluoro-4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]methoxy]-1,2-dimethyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 77105227
3-[(6-chloropyrazin-2-yl)oxymethyl]benzonitrile
CID 22481973
7-[[4-[(5-chloro-3-pyridinyl)oxy]-3-fluorophenyl]methoxy]-1,2-dimethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 90302120
3-[(5-fluoro-2-pyridinyl)oxymethyl]benzonitrile
CID 126955115
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477
3-[[(1R)-7-chloro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxymethyl]benzonitrile
CID 39078825
2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
CID 130227752
4-[2-[(9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl)oxy]ethyl]benzonitrile
CID 118686399
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731

Frequently Asked Questions

What is the IUPAC name of 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile (CID 90304080) is 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile is CC1CCn2c(cc(OCc3cccc(C#N)c3)nc2=O)N1C.
What is the InChIKey of 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile?
The InChIKey is ZSNFOHFNQSXRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-12-6-7-21-16(20(12)2)9-15(19-17(21)22)23-11-14-5-3-4-13(8-14)10-18/h3-5,8-9,12H,6-7,11H2,1-2H3.
What are the key properties of 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile?
3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile has a molecular weight of 310.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 90304080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).