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

C17H18N4O2 — CID 77107603

IUPAC3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile
SMILESC[C@H]1CCn2c(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/t12-/m0/s1
InChIKeyZSNFOHFNQSXRSY-LBPRGKRZSA-N
MW310.36 g/mol
LogP1.92
Rot. Bonds3

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

3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile (PubChem CID 77107603) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile
PubChem CID77107603
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile
SMILESC[C@H]1CCn2c(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/t12-/m0/s1
InChIKeyZSNFOHFNQSXRSY-LBPRGKRZSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile (CID 77107603) is 3-[[(2S)-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-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile is C[C@H]1CCn2c(cc(OCc3cccc(C#N)c3)nc2=O)N1C.
What is the InChIKey of 3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile?
The InChIKey is ZSNFOHFNQSXRSY-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of 3-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile?
3-[[(2S)-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-[[(2S)-1,2-dimethyl-6-oxo-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-8-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 77107603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).