N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride

C11H13Cl3N4 — CID 140896160

IUPACN-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride
SMILESCl.Clc1cccc(/C=N/NC2=NCCCN2)c1Cl
InChIInChI=1S/C11H12Cl2N4.ClH/c12-9-4-1-3-8(10(9)13)7-16-17-11-14-5-2-6-15-11;/h1,3-4,7H,2,5-6H2,(H2,14,15,17);1H/b16-7+;
InChIKeyHJSVJGGZVJKHFW-OYXUYBEVSA-N
MW307.61 g/mol
LogP2.69
Rot. Bonds2

About N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride

N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride (PubChem CID 140896160) has the molecular formula C11H13Cl3N4 and a molecular weight of 307.61 g/mol. Its IUPAC name is N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride
PubChem CID140896160
Molecular FormulaC11H13Cl3N4
Molecular Weight307.61 g/mol
Exact Mass306.02
IUPAC NameN-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride
SMILESCl.Clc1cccc(/C=N/NC2=NCCCN2)c1Cl
InChIInChI=1S/C11H12Cl2N4.ClH/c12-9-4-1-3-8(10(9)13)7-16-17-11-14-5-2-6-15-11;/h1,3-4,7H,2,5-6H2,(H2,14,15,17);1H/b16-7+;
InChIKeyHJSVJGGZVJKHFW-OYXUYBEVSA-N
XLogP2.69
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.61
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride?
The IUPAC name of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride (CID 140896160) is N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride.
What is the SMILES notation for N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride?
The canonical SMILES for N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride is Cl.Clc1cccc(/C=N/NC2=NCCCN2)c1Cl.
What is the InChIKey of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride?
The InChIKey is HJSVJGGZVJKHFW-OYXUYBEVSA-N. The full InChI is InChI=1S/C11H12Cl2N4.ClH/c12-9-4-1-3-8(10(9)13)7-16-17-11-14-5-2-6-15-11;/h1,3-4,7H,2,5-6H2,(H2,14,15,17);1H/b16-7+;.
What are the key properties of N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride?
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride has a molecular weight of 307.61 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dichlorophenyl)methylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 140896160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).