N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine

C13H18N4O — CID 2727558

IUPACN-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1ccc(C(C)=NNC2=NCCCN2)cc1
InChIInChI=1S/C13H18N4O/c1-10(11-4-6-12(18-2)7-5-11)16-17-13-14-8-3-9-15-13/h4-7H,3,8-9H2,1-2H3,(H2,14,15,17)
InChIKeyROWXTMJGLPVQPL-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.36
Rot. Bonds3

About N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 2727558) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID2727558
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1ccc(C(C)=NNC2=NCCCN2)cc1
InChIInChI=1S/C13H18N4O/c1-10(11-4-6-12(18-2)7-5-11)16-17-13-14-8-3-9-15-13/h4-7H,3,8-9H2,1-2H3,(H2,14,15,17)
InChIKeyROWXTMJGLPVQPL-UHFFFAOYSA-N
XLogP1.36
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 2727558) is N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine is COc1ccc(C(C)=NNC2=NCCCN2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is ROWXTMJGLPVQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10(11-4-6-12(18-2)7-5-11)16-17-13-14-8-3-9-15-13/h4-7H,3,8-9H2,1-2H3,(H2,14,15,17).
What are the key properties of N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 246.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)ethylideneamino]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 2727558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).