2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate

C23H36N4O3 — CID 143878744

IUPAC2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate
SMILESCC.COc1cc(Nc2ncc(C)c(Nc3ccccc3C)n2)cc(C)c1OC.O.[H][H].[H][H]
InChIInChI=1S/C21H24N4O2.C2H6.H2O.2H2/c1-13-8-6-7-9-17(13)24-20-15(3)12-22-21(25-20)23-16-10-14(2)19(27-5)18(11-16)26-4;1-2;;;/h6-12H,1-5H3,(H2,22,23,24,25);1-2H3;1H2;2*1H
InChIKeyJOJXZAQXNJBBJA-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.60
Rot. Bonds6

About 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate

2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate (PubChem CID 143878744) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate.

Molecular Properties

Compound Name2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate
PubChem CID143878744
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate
SMILESCC.COc1cc(Nc2ncc(C)c(Nc3ccccc3C)n2)cc(C)c1OC.O.[H][H].[H][H]
InChIInChI=1S/C21H24N4O2.C2H6.H2O.2H2/c1-13-8-6-7-9-17(13)24-20-15(3)12-22-21(25-20)23-16-10-14(2)19(27-5)18(11-16)26-4;1-2;;;/h6-12H,1-5H3,(H2,22,23,24,25);1-2H3;1H2;2*1H
InChIKeyJOJXZAQXNJBBJA-UHFFFAOYSA-N
XLogP5.60
TPSA99.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
N-[4-[[2-(3,4-dimethoxy-5-methylanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25073792
5-methyl-2-N,4-N-bis(2-methylphenyl)pyrimidine-2,4-diamine
CID 22060421
N-[4-[[2-(3-ethoxy-4,5-dimethoxyanilino)-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25074095
2-(3-chloro-4-methoxy-5-methylanilino)-4-[2-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidine
CID 67093520
4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile
CID 68796093
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
5-chloro-2-N-(2-methoxy-4-pyridinyl)-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 155665823
2-[[2-[[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methyl-methylamino]acetonitrile
CID 156831634
5-chloro-4-N-(2-methylphenyl)-2-N-phenylpyrimidine-2,4-diamine
CID 155665811
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate?
The IUPAC name of 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate (CID 143878744) is 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate.
What is the SMILES notation for 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate?
The canonical SMILES for 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate is CC.COc1cc(Nc2ncc(C)c(Nc3ccccc3C)n2)cc(C)c1OC.O.[H][H].[H][H].
What is the InChIKey of 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate?
The InChIKey is JOJXZAQXNJBBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C2H6.H2O.2H2/c1-13-8-6-7-9-17(13)24-20-15(3)12-22-21(25-20)23-16-10-14(2)19(27-5)18(11-16)26-4;1-2;;;/h6-12H,1-5H3,(H2,22,23,24,25);1-2H3;1H2;2*1H.
What are the key properties of 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate?
2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate has a molecular weight of 416.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate is sourced from PubChem (CID 143878744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).