4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile

C17H16N4O4 — CID 91312375

IUPAC4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(OC)ccc2C(c2cnc(OC)nc2OC)C1C#N
InChIInChI=1S/C17H16N4O4/c1-22-9-4-5-10-13(6-9)25-15(19)11(7-18)14(10)12-8-20-17(24-3)21-16(12)23-2/h4-6,8,11,14,19H,1-3H3/b19-15-
InChIKeyJNWSHFLWDIAOTK-CYVLTUHYSA-N
MW340.34 g/mol
LogP2.14
Rot. Bonds4

About 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile

4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile (PubChem CID 91312375) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
PubChem CID91312375
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile
SMILES[H]/N=C1\Oc2cc(OC)ccc2C(c2cnc(OC)nc2OC)C1C#N
InChIInChI=1S/C17H16N4O4/c1-22-9-4-5-10-13(6-9)25-15(19)11(7-18)14(10)12-8-20-17(24-3)21-16(12)23-2/h4-6,8,11,14,19H,1-3H3/b19-15-
InChIKeyJNWSHFLWDIAOTK-CYVLTUHYSA-N
XLogP2.14
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile (CID 91312375) is 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile is [H]/N=C1\Oc2cc(OC)ccc2C(c2cnc(OC)nc2OC)C1C#N.
What is the InChIKey of 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile?
The InChIKey is JNWSHFLWDIAOTK-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-22-9-4-5-10-13(6-9)25-15(19)11(7-18)14(10)12-8-20-17(24-3)21-16(12)23-2/h4-6,8,11,14,19H,1-3H3/b19-15-.
What are the key properties of 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile?
4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile has a molecular weight of 340.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxypyrimidin-5-yl)-2-imino-7-methoxy-3,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 91312375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).