6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine

C22H21N5O2 — CID 112862636

IUPAC6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cccc4cccnc34)ncn2)cc1OC
InChIInChI=1S/C22H21N5O2/c1-28-18-9-8-15(11-19(18)29-2)13-24-20-12-21(26-14-25-20)27-17-7-3-5-16-6-4-10-23-22(16)17/h3-12,14H,13H2,1-2H3,(H2,24,25,26,27)
InChIKeyMYLDKBXIXSTFSJ-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.40
Rot. Bonds7

About 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine

6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine (PubChem CID 112862636) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine
PubChem CID112862636
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cccc4cccnc34)ncn2)cc1OC
InChIInChI=1S/C22H21N5O2/c1-28-18-9-8-15(11-19(18)29-2)13-24-20-12-21(26-14-25-20)27-17-7-3-5-16-6-4-10-23-22(16)17/h3-12,14H,13H2,1-2H3,(H2,24,25,26,27)
InChIKeyMYLDKBXIXSTFSJ-UHFFFAOYSA-N
XLogP4.40
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-[(4-methylphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112859264
6-N-[(3-methylphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112859132
4-N-(5-chloro-2-methoxyphenyl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112866059
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(2,6-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862593
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859045
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112859178
6-N-(4-ethylphenyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112865422
6-N-(furan-2-ylmethyl)-4-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112858694
4-N-(4-tert-butylphenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862603
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-(3,4-dimethylphenyl)pyrimidine-4,6-diamine
CID 112862591
6-N-benzyl-4-N-(2-methoxyphenyl)pyrimidine-4,6-diamine
CID 112858817
4-N-[(3,4-dimethoxyphenyl)methyl]-6-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4,6-diamine
CID 112861690

Frequently Asked Questions

What is the IUPAC name of 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine (CID 112862636) is 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine is COc1ccc(CNc2cc(Nc3cccc4cccnc34)ncn2)cc1OC.
What is the InChIKey of 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
The InChIKey is MYLDKBXIXSTFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-28-18-9-8-15(11-19(18)29-2)13-24-20-12-21(26-14-25-20)27-17-7-3-5-16-6-4-10-23-22(16)17/h3-12,14H,13H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine?
6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine has a molecular weight of 387.44 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3,4-dimethoxyphenyl)methyl]-4-N-quinolin-8-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 112862636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).