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

C22H21N5O3 — CID 10222816

IUPAC4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cc4ccccc4cn3)n2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O3/c1-28-17-11-16(12-18(29-2)21(17)30-3)25-22-23-9-8-19(27-22)26-20-10-14-6-4-5-7-15(14)13-24-20/h4-13H,1-3H3,(H2,23,24,25,26,27)
InChIKeyCWYKWONCBMPHGJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.54
Rot. Bonds7

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

4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 10222816) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID10222816
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nccc(Nc3cc4ccccc4cn3)n2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O3/c1-28-17-11-16(12-18(29-2)21(17)30-3)25-22-23-9-8-19(27-22)26-20-10-14-6-4-5-7-15(14)13-24-20/h4-13H,1-3H3,(H2,23,24,25,26,27)
InChIKeyCWYKWONCBMPHGJ-UHFFFAOYSA-N
XLogP4.54
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 10222816) is 4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is COc1cc(Nc2nccc(Nc3cc4ccccc4cn3)n2)cc(OC)c1OC.
What is the InChIKey of 4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is CWYKWONCBMPHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-28-17-11-16(12-18(29-2)21(17)30-3)25-22-23-9-8-19(27-22)26-20-10-14-6-4-5-7-15(14)13-24-20/h4-13H,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 403.44 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-isoquinolin-3-yl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10222816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).