N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C16H23N3O2 — CID 110930326

IUPACN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESC=CCc1cc(CNC2=NCCCN2)cc(OC)c1OC
InChIInChI=1S/C16H23N3O2/c1-4-6-13-9-12(10-14(20-2)15(13)21-3)11-19-16-17-7-5-8-18-16/h4,9-10H,1,5-8,11H2,2-3H3,(H2,17,18,19)
InChIKeyPUGVZSMXCRLXMQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.87
Rot. Bonds6

About N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 110930326) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID110930326
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESC=CCc1cc(CNC2=NCCCN2)cc(OC)c1OC
InChIInChI=1S/C16H23N3O2/c1-4-6-13-9-12(10-14(20-2)15(13)21-3)11-19-16-17-7-5-8-18-16/h4,9-10H,1,5-8,11H2,2-3H3,(H2,17,18,19)
InChIKeyPUGVZSMXCRLXMQ-UHFFFAOYSA-N
XLogP1.87
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927517
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970748
N-[(2,4,5-trimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914310
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914500
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclopentanamine
CID 119123293
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 119112672
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916050
6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine
CID 49432897
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylpropanamide
CID 49367786
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-methylaniline
CID 126122280
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine
CID 47002652
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
CID 119123311

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 110930326) is N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is C=CCc1cc(CNC2=NCCCN2)cc(OC)c1OC.
What is the InChIKey of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is PUGVZSMXCRLXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-6-13-9-12(10-14(20-2)15(13)21-3)11-19-16-17-7-5-8-18-16/h4,9-10H,1,5-8,11H2,2-3H3,(H2,17,18,19).
What are the key properties of N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 289.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 110930326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).