N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine

C18H13N5O3 — CID 9300235

IUPACN-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(/C=N\Nc2ncnc3c2oc2ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N5O3/c1-11-6-7-12(8-14(11)23(24)25)9-21-22-18-17-16(19-10-20-18)13-4-2-3-5-15(13)26-17/h2-10H,1H3,(H,19,20,22)/b21-9-
InChIKeyQBVNGPNOPNYYCW-NKVSQWTQSA-N
MW347.33 g/mol
LogP4.04
Rot. Bonds4

About N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 9300235) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID9300235
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC NameN-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(/C=N\Nc2ncnc3c2oc2ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N5O3/c1-11-6-7-12(8-14(11)23(24)25)9-21-22-18-17-16(19-10-20-18)13-4-2-3-5-15(13)26-17/h2-10H,1H3,(H,19,20,22)/b21-9-
InChIKeyQBVNGPNOPNYYCW-NKVSQWTQSA-N
XLogP4.04
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

N-[(E)-(3-nitrophenyl)methylideneamino]-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-13-amine
CID 11646656
4-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-2-ethoxyphenol
CID 135800451
N-[(Z)-(2-fluorophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300130
N-[(Z)-thiophen-2-ylmethylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9299932
2-[(E)-([1]benzofuro[3,2-d]pyrimidin-4-ylhydrazinylidene)methyl]-4,6-dibromophenol
CID 135684918
3-methyl-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]aniline
CID 9060472
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 6031272
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464583
N-[(Z)-[2-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9300369
4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7452229
N-propan-2-yl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4678850
N-(3,4,5-trimethoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 31054972

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 9300235) is N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine is Cc1ccc(/C=N\Nc2ncnc3c2oc2ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is QBVNGPNOPNYYCW-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H13N5O3/c1-11-6-7-12(8-14(11)23(24)25)9-21-22-18-17-16(19-10-20-18)13-4-2-3-5-15(13)26-17/h2-10H,1H3,(H,19,20,22)/b21-9-.
What are the key properties of N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 347.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 9300235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).