N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C13H17Cl2N3 — CID 111549402

IUPACN-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESClc1ccc(CCCNC2=NCCCN2)c(Cl)c1
InChIInChI=1S/C13H17Cl2N3/c14-11-5-4-10(12(15)9-11)3-1-6-16-13-17-7-2-8-18-13/h4-5,9H,1-3,6-8H2,(H2,16,17,18)
InChIKeyZCFRMNBIAJXMAW-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.86
Rot. Bonds4

About N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 111549402) has the molecular formula C13H17Cl2N3 and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID111549402
Molecular FormulaC13H17Cl2N3
Molecular Weight286.21 g/mol
Exact Mass285.08
IUPAC NameN-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESClc1ccc(CCCNC2=NCCCN2)c(Cl)c1
InChIInChI=1S/C13H17Cl2N3/c14-11-5-4-10(12(15)9-11)3-1-6-16-13-17-7-2-8-18-13/h4-5,9H,1-3,6-8H2,(H2,16,17,18)
InChIKeyZCFRMNBIAJXMAW-UHFFFAOYSA-N
XLogP2.86
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111465508
N-[2-(2,5-difluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111573054
N-[(2-chloro-4-iodophenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 120655374
N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917439
N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112638
N-[2-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 78909268
N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918871
N-[2-(5-chloroindol-1-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 120966499
N'-(1,4,5,6-tetrahydropyrimidin-2-yl)ethane-1,2-diamine;dihydrochloride
CID 139950285
N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110928080
3-[3-(2,4-dichlorophenyl)propylamino]pyrazine-2-carbonitrile
CID 133342192
N-(4,4-diphenylbutyl)-1,4,5,6,7,8-hexahydro-1,3-diazocin-2-amine;hydrochloride
CID 19820468

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 111549402) is N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Clc1ccc(CCCNC2=NCCCN2)c(Cl)c1.
What is the InChIKey of N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is ZCFRMNBIAJXMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3/c14-11-5-4-10(12(15)9-11)3-1-6-16-13-17-7-2-8-18-13/h4-5,9H,1-3,6-8H2,(H2,16,17,18).
What are the key properties of N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 286.21 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 111549402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).