(Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile

C20H15N7O3 — CID 130312660

IUPAC(Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESC=Nc1cc(Oc2ccncc2)c([N+](=O)[O-])cc1/C(Nc1ncccn1)=C(\C)C#N
InChIInChI=1S/C20H15N7O3/c1-13(12-21)19(26-20-24-6-3-7-25-20)15-10-17(27(28)29)18(11-16(15)22-2)30-14-4-8-23-9-5-14/h3-11H,2H2,1H3,(H,24,25,26)/b19-13-
InChIKeyOWRQCXGFBKJGDO-UYRXBGFRSA-N
MW401.39 g/mol
LogP4.27
Rot. Bonds7

About (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile

(Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile (PubChem CID 130312660) has the molecular formula C20H15N7O3 and a molecular weight of 401.39 g/mol. Its IUPAC name is (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile
PubChem CID130312660
Molecular FormulaC20H15N7O3
Molecular Weight401.39 g/mol
Exact Mass401.12
IUPAC Name(Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile
SMILESC=Nc1cc(Oc2ccncc2)c([N+](=O)[O-])cc1/C(Nc1ncccn1)=C(\C)C#N
InChIInChI=1S/C20H15N7O3/c1-13(12-21)19(26-20-24-6-3-7-25-20)15-10-17(27(28)29)18(11-16(15)22-2)30-14-4-8-23-9-5-14/h3-11H,2H2,1H3,(H,24,25,26)/b19-13-
InChIKeyOWRQCXGFBKJGDO-UYRXBGFRSA-N
XLogP4.27
TPSA139.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-7-pyridin-4-yloxy-4-(pyrimidin-2-ylamino)quinoline-3-carbonitrile
CID 89496312
6-nitro-4-(pyridin-2-ylamino)-7-pyridin-4-yloxyquinoline-3-carbonitrile
CID 89496305
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
1-(4-methyl-3-nitrophenyl)-3-pyrimidin-2-ylurea
CID 5072186
3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201672
prop-1-en-2-yl N-[4-(4-nitronaphthalen-1-yl)oxy-2-pyridinyl]carbamate
CID 67451903
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
4-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201670
2-[4-(4-acetyl-2-nitrophenoxy)phenyl]acetonitrile
CID 9108631
3-(5-methoxy-2-nitrophenoxy)pyridine-2-carbonitrile
CID 102702690
methyl 2-fluoro-4-nitro-5-phenoxybenzoate
CID 104699136

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile (CID 130312660) is (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile is C=Nc1cc(Oc2ccncc2)c([N+](=O)[O-])cc1/C(Nc1ncccn1)=C(\C)C#N.
What is the InChIKey of (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
The InChIKey is OWRQCXGFBKJGDO-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H15N7O3/c1-13(12-21)19(26-20-24-6-3-7-25-20)15-10-17(27(28)29)18(11-16(15)22-2)30-14-4-8-23-9-5-14/h3-11H,2H2,1H3,(H,24,25,26)/b19-13-.
What are the key properties of (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile?
(Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile has a molecular weight of 401.39 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-[2-(methylideneamino)-5-nitro-4-pyridin-4-yloxyphenyl]-3-(pyrimidin-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 130312660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).