4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine

C14H13N5O4 — CID 2848654

IUPAC4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine
SMILESCc1cc(C)nc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)n1
InChIInChI=1S/C14H13N5O4/c1-8-3-9(2)17-14(16-8)18-15-6-10-4-12-13(23-7-22-12)5-11(10)19(20)21/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyWJFAXXAGJKPALS-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.18
Rot. Bonds4

About 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine

4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine (PubChem CID 2848654) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine
PubChem CID2848654
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine
SMILESCc1cc(C)nc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)n1
InChIInChI=1S/C14H13N5O4/c1-8-3-9(2)17-14(16-8)18-15-6-10-4-12-13(23-7-22-12)5-11(10)19(20)21/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyWJFAXXAGJKPALS-UHFFFAOYSA-N
XLogP2.18
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6177337
3-chloro-4-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 9069299
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6813765
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 5167664
3-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 171700457
4-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-2-N-[(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976596
N,N'-bis[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pentanediamide
CID 4151242
2-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135736282
1-(3,4-dimethoxyphenyl)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 92658334
1-(3,4-dimethoxyphenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]methanamine
CID 133169018
6-N-(4-bromophenyl)-5-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6251844
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-propan-2-ylbenzamide
CID 4626627

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine?
The IUPAC name of 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine (CID 2848654) is 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine is Cc1cc(C)nc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)n1.
What is the InChIKey of 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine?
The InChIKey is WJFAXXAGJKPALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-8-3-9(2)17-14(16-8)18-15-6-10-4-12-13(23-7-22-12)5-11(10)19(20)21/h3-6H,7H2,1-2H3,(H,16,17,18).
What are the key properties of 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine?
4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine has a molecular weight of 315.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 2848654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).