5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine

C20H23N5O3 — CID 112948682

IUPAC5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCc3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N5O3/c1-13-5-7-14(8-6-13)11-21-18-12-22-25-20(24-18)23-15-9-16(26-2)19(28-4)17(10-15)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24,25)
InChIKeyMFMKFMWDPWOBAL-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.56
Rot. Bonds8

About 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112948682) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112948682
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1cc(Nc2nncc(NCc3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C20H23N5O3/c1-13-5-7-14(8-6-13)11-21-18-12-22-25-20(24-18)23-15-9-16(26-2)19(28-4)17(10-15)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24,25)
InChIKeyMFMKFMWDPWOBAL-UHFFFAOYSA-N
XLogP3.56
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-N-(pyridin-3-ylmethyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112952291
5-N-butyl-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940044
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956355
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112956329
3-N-(3-methoxyphenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951108
4-N-[(4-methoxyphenyl)methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112892502
5-N-(2,4-dimethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948814
5-N-[(3,4-dimethoxyphenyl)methyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956351
5-N-(2-methoxyphenyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967104
3-N-[(2-methoxyphenyl)methyl]-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112951002
3-N-(2-methoxy-5-methylphenyl)-5-N-[(3-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948307
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112948682) is 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine is COc1cc(Nc2nncc(NCc3ccc(C)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is MFMKFMWDPWOBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13-5-7-14(8-6-13)11-21-18-12-22-25-20(24-18)23-15-9-16(26-2)19(28-4)17(10-15)27-3/h5-10,12H,11H2,1-4H3,(H2,21,23,24,25).
What are the key properties of 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 381.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-methylphenyl)methyl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).