4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C23H23N5O3 — CID 54581467

IUPAC4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cc4ccccc4nc3C)n2)cc(OC)c1OC
InChIInChI=1S/C23H23N5O3/c1-14-18(11-15-7-5-6-8-17(15)25-14)27-21-9-10-24-23(28-21)26-16-12-19(29-2)22(31-4)20(13-16)30-3/h5-13H,1-4H3,(H2,24,26,27,28)
InChIKeyRVAHRFFGUGBBIN-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.85
Rot. Bonds7

About 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 54581467) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID54581467
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cc4ccccc4nc3C)n2)cc(OC)c1OC
InChIInChI=1S/C23H23N5O3/c1-14-18(11-15-7-5-6-8-17(15)25-14)27-21-9-10-24-23(28-21)26-16-12-19(29-2)22(31-4)20(13-16)30-3/h5-13H,1-4H3,(H2,24,26,27,28)
InChIKeyRVAHRFFGUGBBIN-UHFFFAOYSA-N
XLogP4.85
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 54581467) is 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cc4ccccc4nc3C)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is RVAHRFFGUGBBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-14-18(11-15-7-5-6-8-17(15)25-14)27-21-9-10-24-23(28-21)26-16-12-19(29-2)22(31-4)20(13-16)30-3/h5-13H,1-4H3,(H2,24,26,27,28).
What are the key properties of 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 417.47 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylquinolin-3-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 54581467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).