2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

C22H21N5O — CID 117083919

IUPAC2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2ccnc(Nc3nccc4ccccc34)n2)cc1
InChIInChI=1S/C22H21N5O/c1-28-18-8-6-16(7-9-18)10-13-23-20-12-15-25-22(26-20)27-21-19-5-3-2-4-17(19)11-14-24-21/h2-9,11-12,14-15H,10,13H2,1H3,(H2,23,24,25,26,27)
InChIKeyMRIMDGCODPIKAX-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.43
Rot. Bonds7

About 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine

2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 117083919) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID117083919
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2ccnc(Nc3nccc4ccccc34)n2)cc1
InChIInChI=1S/C22H21N5O/c1-28-18-8-6-16(7-9-18)10-13-23-20-12-15-25-22(26-20)27-21-19-5-3-2-4-17(19)11-14-24-21/h2-9,11-12,14-15H,10,13H2,1H3,(H2,23,24,25,26,27)
InChIKeyMRIMDGCODPIKAX-UHFFFAOYSA-N
XLogP4.43
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117082238
2-N-(2-ethoxyphenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895416
4-N-butyl-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112882836
2-N-(3-fluorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895437
2-N-(2,3-dichlorophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895451
2-N-(3-bromophenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895439
4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine
CID 117091823
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
2-N-[(2-chlorophenyl)methyl]-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112891782
4-N-[2-(4-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893825
4-N-[2-(2-fluorophenyl)ethyl]-2-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892529
2-N-(4-chloro-2-methylphenyl)-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895406

Frequently Asked Questions

What is the IUPAC name of 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine (CID 117083919) is 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is COc1ccc(CCNc2ccnc(Nc3nccc4ccccc34)n2)cc1.
What is the InChIKey of 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is MRIMDGCODPIKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-28-18-8-6-16(7-9-18)10-13-23-20-12-15-25-22(26-20)27-21-19-5-3-2-4-17(19)11-14-24-21/h2-9,11-12,14-15H,10,13H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine?
2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 371.44 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 117083919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).