N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

C18H16N6O6 — CID 6882759

IUPACN-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(cc1C(=O)N/N=C/c1cc(O)cc([N+](=O)[O-])c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H16N6O6/c1-9-13(7-14-15(20-9)22(2)18(28)23(3)17(14)27)16(26)21-19-8-10-4-11(24(29)30)6-12(25)5-10/h4-8,25H,1-3H3,(H,21,26)/b19-8+
InChIKeyIECFEQSQQFSYLF-UFWORHAWSA-N
MW412.36 g/mol
LogP0.32
Rot. Bonds4

About N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide

N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 6882759) has the molecular formula C18H16N6O6 and a molecular weight of 412.36 g/mol. Its IUPAC name is N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID6882759
Molecular FormulaC18H16N6O6
Molecular Weight412.36 g/mol
Exact Mass412.11
IUPAC NameN-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(cc1C(=O)N/N=C/c1cc(O)cc([N+](=O)[O-])c1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H16N6O6/c1-9-13(7-14-15(20-9)22(2)18(28)23(3)17(14)27)16(26)21-19-8-10-4-11(24(29)30)6-12(25)5-10/h4-8,25H,1-3H3,(H,21,26)/b19-8+
InChIKeyIECFEQSQQFSYLF-UFWORHAWSA-N
XLogP0.32
TPSA161.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 6179032
N-(4-ethoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 56737849
N-(3-chlorophenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 66498793
6-(4-bromophenyl)-2-methyl-N-[(E)-(4-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 155810331
3-N,5-N-bis[(Z)-(4-methoxyphenyl)methylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 51056371
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6873486
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]furan-3-carboxamide
CID 6878666
7-amino-N-(cyclohex-3-en-1-ylmethylideneamino)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 4581087
3,6-dimethyl-N-[(E)-(3-nitrophenyl)methylideneamino]-4-oxo-1-phenylpyrazolo[5,4-d]pyrimidine-5-carboxamide
CID 172994565
5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 749044
N-[(Z)-(4-methoxyphenyl)methylideneamino]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 5412160

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 6882759) is N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is Cc1nc2c(cc1C(=O)N/N=C/c1cc(O)cc([N+](=O)[O-])c1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IECFEQSQQFSYLF-UFWORHAWSA-N. The full InChI is InChI=1S/C18H16N6O6/c1-9-13(7-14-15(20-9)22(2)18(28)23(3)17(14)27)16(26)21-19-8-10-4-11(24(29)30)6-12(25)5-10/h4-8,25H,1-3H3,(H,21,26)/b19-8+.
What are the key properties of N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide?
N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 412.36 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-hydroxy-5-nitrophenyl)methylideneamino]-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 6882759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).