2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C20H18N6O2 — CID 5243556

IUPAC2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(OC)n1
InChIInChI=1S/C20H18N6O2/c1-3-12-21-18-24-19(26-20(25-18)27-2)22-14-10-8-13(9-11-14)17-23-15-6-4-5-7-16(15)28-17/h3-11H,1,12H2,2H3,(H2,21,22,24,25,26)
InChIKeyJOIWYMHXUPPSGS-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.03
Rot. Bonds7

About 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 5243556) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID5243556
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(OC)n1
InChIInChI=1S/C20H18N6O2/c1-3-12-21-18-24-19(26-20(25-18)27-2)22-14-10-8-13(9-11-14)17-23-15-6-4-5-7-16(15)28-17/h3-11H,1,12H2,2H3,(H2,21,22,24,25,26)
InChIKeyJOIWYMHXUPPSGS-UHFFFAOYSA-N
XLogP4.03
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-ethoxy-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 3386884
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4,6-diethoxy-1,3,5-triazin-2-amine
CID 15992243
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-ethenylaniline
CID 166918117
6-butoxy-2-N-[4-[[4-butoxy-6-(prop-2-enylamino)-1,3,5-triazin-2-yl]amino]phenyl]-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 110189456
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
4-N-ethyl-6-methoxy-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 80768361
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 1331218
N-[4-(1,3-benzoxazol-2-yl)phenyl]naphthalen-2-amine
CID 170267058
4-(1,3-benzoxazol-2-yl)-N-[(2-methylphenyl)methyl]aniline
CID 110827358
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 24599401
methyl 3-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoylamino]propanoate
CID 48764780
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3,4-dimethoxybenzamide
CID 1114221

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 5243556) is 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(OC)n1.
What is the InChIKey of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is JOIWYMHXUPPSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-3-12-21-18-24-19(26-20(25-18)27-2)22-14-10-8-13(9-11-14)17-23-15-6-4-5-7-16(15)28-17/h3-11H,1,12H2,2H3,(H2,21,22,24,25,26).
What are the key properties of 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 374.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-methoxy-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5243556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).