N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C12H16ClN3O — CID 110917439

IUPACN-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESClc1ccc(OCCNC2=NCCCN2)cc1
InChIInChI=1S/C12H16ClN3O/c13-10-2-4-11(5-3-10)17-9-8-16-12-14-6-1-7-15-12/h2-5H,1,6-9H2,(H2,14,15,16)
InChIKeyXZXHYICXPOUOFU-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.66
Rot. Bonds4

About N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110917439) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110917439
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESClc1ccc(OCCNC2=NCCCN2)cc1
InChIInChI=1S/C12H16ClN3O/c13-10-2-4-11(5-3-10)17-9-8-16-12-14-6-1-7-15-12/h2-5H,1,6-9H2,(H2,14,15,16)
InChIKeyXZXHYICXPOUOFU-UHFFFAOYSA-N
XLogP1.66
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoic acid
CID 142022526
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112763
N-[3-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]acetamide;hydroiodide
CID 119115387
N-[3-(2,4-dichlorophenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111549402
methyl (2S)-2-(2-aminoethylsulfonylmethyl)-5-oxo-5-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]phenyl]pentanoate
CID 58426728
1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 119114739
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111465508
N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
CID 18980285
methyl 2-(1-aminoethylsulfonylamino)-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 67401251
N-[2-(4-propan-2-yloxyphenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913375
N-[[2-(4-chlorophenyl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110928080
N-[2-(2,5-difluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111573054

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110917439) is N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Clc1ccc(OCCNC2=NCCCN2)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is XZXHYICXPOUOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-10-2-4-11(5-3-10)17-9-8-16-12-14-6-1-7-15-12/h2-5H,1,6-9H2,(H2,14,15,16).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 253.73 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110917439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).