2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

C21H25N5O2 — CID 112919423

IUPAC2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nc(C)cc(NCc3cccnc3)n2)cc1OC
InChIInChI=1S/C21H25N5O2/c1-15-11-20(24-14-17-5-4-9-22-13-17)26-21(25-15)23-10-8-16-6-7-18(27-2)19(12-16)28-3/h4-7,9,11-13H,8,10,14H2,1-3H3,(H2,23,24,25,26)
InChIKeyKZIQTNRBUHWOSN-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.46
Rot. Bonds9

About 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 112919423) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID112919423
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(CCNc2nc(C)cc(NCc3cccnc3)n2)cc1OC
InChIInChI=1S/C21H25N5O2/c1-15-11-20(24-14-17-5-4-9-22-13-17)26-21(25-15)23-10-8-16-6-7-18(27-2)19(12-16)28-3/h4-7,9,11-13H,8,10,14H2,1-3H3,(H2,23,24,25,26)
InChIKeyKZIQTNRBUHWOSN-UHFFFAOYSA-N
XLogP3.46
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919581
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
4-N-(2-methoxyethyl)-6-methyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112911345
2-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916090
6-methyl-4-N-(pyridin-3-ylmethyl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112919540
4-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-2-N-pentylpyrimidine-2,4-diamine
CID 112922720
4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112889425
4-N-butyl-6-methyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112908111
4-N-[(4-chlorophenyl)methyl]-2-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112917979
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(4-ethylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112922586
2-N-(3-chlorophenyl)-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922555
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889993

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine (CID 112919423) is 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is COc1ccc(CCNc2nc(C)cc(NCc3cccnc3)n2)cc1OC.
What is the InChIKey of 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is KZIQTNRBUHWOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-15-11-20(24-14-17-5-4-9-22-13-17)26-21(25-15)23-10-8-16-6-7-18(27-2)19(12-16)28-3/h4-7,9,11-13H,8,10,14H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine?
2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 379.46 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112919423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).