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

C14H20BrN3O — CID 110029303

IUPACN-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1cc(Br)ccc1CCCNC1=NCCCN1
InChIInChI=1S/C14H20BrN3O/c1-19-13-10-12(15)6-5-11(13)4-2-7-16-14-17-8-3-9-18-14/h5-6,10H,2-4,7-9H2,1H3,(H2,16,17,18)
InChIKeyCUNWKLUCLOTCEZ-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.33
Rot. Bonds5

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

N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110029303) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110029303
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC NameN-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESCOc1cc(Br)ccc1CCCNC1=NCCCN1
InChIInChI=1S/C14H20BrN3O/c1-19-13-10-12(15)6-5-11(13)4-2-7-16-14-17-8-3-9-18-14/h5-6,10H,2-4,7-9H2,1H3,(H2,16,17,18)
InChIKeyCUNWKLUCLOTCEZ-UHFFFAOYSA-N
XLogP2.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.33
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

N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918871
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112673
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914310
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112672
N-[(2-bromo-5-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112857
N-[3-(2-methoxyphenoxy)propyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine
CID 18980285
2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide
CID 166242009
N-[3-(4-bromo-2-methoxyphenyl)propyl]-2-hydroxyacetamide
CID 75503918
N-[2-(2,5-difluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111573054
2,6-dimethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927517
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
CID 122009749
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914500

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110029303) is N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine is COc1cc(Br)ccc1CCCNC1=NCCCN1.
What is the InChIKey of N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is CUNWKLUCLOTCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-19-13-10-12(15)6-5-11(13)4-2-7-16-14-17-8-3-9-18-14/h5-6,10H,2-4,7-9H2,1H3,(H2,16,17,18).
What are the key properties of N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 326.24 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-methoxyphenyl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110029303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).