N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine

C12H17N4+ — CID 135855705

IUPACN-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine
SMILESC/C(=N\NC1=[NH+]CCCN1)c1ccccc1
InChIInChI=1S/C12H16N4/c1-10(11-6-3-2-4-7-11)15-16-12-13-8-5-9-14-12/h2-4,6-7H,5,8-9H2,1H3,(H2,13,14,16)/p+1/b15-10+
InChIKeyAQSDMHQYTIWKPI-XNTDXEJSSA-O
MW217.30 g/mol
LogP-0.57
Rot. Bonds2

About N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine

N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine (PubChem CID 135855705) has the molecular formula C12H17N4+ and a molecular weight of 217.30 g/mol. Its IUPAC name is N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine.

Molecular Properties

Compound NameN-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine
PubChem CID135855705
Molecular FormulaC12H17N4+
Molecular Weight217.30 g/mol
Exact Mass217.14
IUPAC NameN-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine
SMILESC/C(=N\NC1=[NH+]CCCN1)c1ccccc1
InChIInChI=1S/C12H16N4/c1-10(11-6-3-2-4-7-11)15-16-12-13-8-5-9-14-12/h2-4,6-7H,5,8-9H2,1H3,(H2,13,14,16)/p+1/b15-10+
InChIKeyAQSDMHQYTIWKPI-XNTDXEJSSA-O
XLogP-0.57
TPSA50.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;N-[(Z)-1-phenylethylideneamino]aniline
CID 91599108
N-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]-4,5-dihydro-1H-imidazol-3-ium-2-amine
CID 135858999
4-chloro-N-(1-phenylethylideneamino)aniline
CID 78572712
N-(1-pyridin-1-ium-3-ylethylideneamino)aniline chloride
CID 136666115
N-[(E)-1-phenylethylideneamino]-2,6-dipyridin-2-ylpyridin-4-amine
CID 177396437
N-[4-(N-anilino-C-methylcarbonimidoyl)phenyl]benzamide
CID 3561745
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
5-phenyl-N-(1-phenylethylideneamino)pyrimidin-2-amine
CID 4714117
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
N-(1-phenylethylideneamino)quinolin-2-amine
CID 618819
N-[1-(4-phenylphenyl)ethylideneamino]pyridin-2-amine
CID 3582287

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine?
The IUPAC name of N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine (CID 135855705) is N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine.
What is the SMILES notation for N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine?
The canonical SMILES for N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine is C/C(=N\NC1=[NH+]CCCN1)c1ccccc1.
What is the InChIKey of N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine?
The InChIKey is AQSDMHQYTIWKPI-XNTDXEJSSA-O. The full InChI is InChI=1S/C12H16N4/c1-10(11-6-3-2-4-7-11)15-16-12-13-8-5-9-14-12/h2-4,6-7H,5,8-9H2,1H3,(H2,13,14,16)/p+1/b15-10+.
What are the key properties of N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine?
N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine has a molecular weight of 217.30 g/mol, XLogP of -0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-phenylethylideneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine is sourced from PubChem (CID 135855705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).