2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride

C16H18ClN5O2 — CID 44658714

IUPAC2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride
SMILESC=CCc1c(C)nc(C)nc1N/N=C/c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C16H17N5O2.ClH/c1-4-5-15-11(2)18-12(3)19-16(15)20-17-10-13-6-8-14(9-7-13)21(22)23;/h4,6-10H,1,5H2,2-3H3,(H,18,19,20);1H/b17-10+;
InChIKeyBFHAEMAYRHSVBH-LZMXEPDESA-N
MW347.81 g/mol
LogP3.60
Rot. Bonds6

About 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride

2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride (PubChem CID 44658714) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride
PubChem CID44658714
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride
SMILESC=CCc1c(C)nc(C)nc1N/N=C/c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C16H17N5O2.ClH/c1-4-5-15-11(2)18-12(3)19-16(15)20-17-10-13-6-8-14(9-7-13)21(22)23;/h4,6-10H,1,5H2,2-3H3,(H,18,19,20);1H/b17-10+;
InChIKeyBFHAEMAYRHSVBH-LZMXEPDESA-N
XLogP3.60
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride?
The IUPAC name of 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride (CID 44658714) is 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride is C=CCc1c(C)nc(C)nc1N/N=C/c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride?
The InChIKey is BFHAEMAYRHSVBH-LZMXEPDESA-N. The full InChI is InChI=1S/C16H17N5O2.ClH/c1-4-5-15-11(2)18-12(3)19-16(15)20-17-10-13-6-8-14(9-7-13)21(22)23;/h4,6-10H,1,5H2,2-3H3,(H,18,19,20);1H/b17-10+;.
What are the key properties of 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride?
2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride has a molecular weight of 347.81 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[(E)-(4-nitrophenyl)methylideneamino]-5-prop-2-enylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44658714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).