6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine

C20H30N6O3 — CID 22541759

IUPAC6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NCCN3CCOCC3)c2N)cc1OC
InChIInChI=1S/C20H30N6O3/c1-27-16-4-3-15(13-17(16)28-2)5-6-22-19-18(21)20(25-14-24-19)23-7-8-26-9-11-29-12-10-26/h3-4,13-14H,5-12,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyYYQLDUQMNKDSGY-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.47
Rot. Bonds10

About 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine (PubChem CID 22541759) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
PubChem CID22541759
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Name6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
SMILESCOc1ccc(CCNc2ncnc(NCCN3CCOCC3)c2N)cc1OC
InChIInChI=1S/C20H30N6O3/c1-27-16-4-3-15(13-17(16)28-2)5-6-22-19-18(21)20(25-14-24-19)23-7-8-26-9-11-29-12-10-26/h3-4,13-14H,5-12,21H2,1-2H3,(H2,22,23,24,25)
InChIKeyYYQLDUQMNKDSGY-UHFFFAOYSA-N
XLogP1.47
TPSA106.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine (CID 22541759) is 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine is COc1ccc(CCNc2ncnc(NCCN3CCOCC3)c2N)cc1OC.
What is the InChIKey of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine?
The InChIKey is YYQLDUQMNKDSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-27-16-4-3-15(13-17(16)28-2)5-6-22-19-18(21)20(25-14-24-19)23-7-8-26-9-11-29-12-10-26/h3-4,13-14H,5-12,21H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine?
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine has a molecular weight of 402.50 g/mol, XLogP of 1.47, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).