4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

C22H30N6O — CID 166629712

IUPAC4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)c(OC)c3)nc12
InChIInChI=1S/C22H30N6O/c1-5-6-11-24-21-20-18(26-22(23)27-21)10-9-17(25-20)12-15-7-8-16(14-28(2)3)19(13-15)29-4/h7-10,13H,5-6,11-12,14H2,1-4H3,(H3,23,24,26,27)
InChIKeyFWQJWLAOFUFENK-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.48
Rot. Bonds9

About 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine

4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 166629712) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID166629712
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)c(OC)c3)nc12
InChIInChI=1S/C22H30N6O/c1-5-6-11-24-21-20-18(26-22(23)27-21)10-9-17(25-20)12-15-7-8-16(14-28(2)3)19(13-15)29-4/h7-10,13H,5-6,11-12,14H2,1-4H3,(H3,23,24,26,27)
InChIKeyFWQJWLAOFUFENK-UHFFFAOYSA-N
XLogP3.48
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[4-(aminomethyl)phenyl]methyl]-4-N-butylpyrido[3,2-d]pyrimidine-2,4-diamine
CID 149046473
4-N-butyl-6-[(4-methylphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 166630057
methyl 3-[[2-amino-4-(butylamino)pyrido[3,2-d]pyrimidin-6-yl]methyl]benzoate
CID 147453813
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
1-[[1-[[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]methyl]pyrrole-2,5-dione
CID 168839235
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-fluoropyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 165370771
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817
2-[[4-(aminomethyl)-2,6-dimethoxyphenyl]methyl]-7-N-butylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168839247
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 155703426
5-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 159669949

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 166629712) is 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccc(Cc3ccc(CN(C)C)c(OC)c3)nc12.
What is the InChIKey of 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is FWQJWLAOFUFENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-5-6-11-24-21-20-18(26-22(23)27-21)10-9-17(25-20)12-15-7-8-16(14-28(2)3)19(13-15)29-4/h7-10,13H,5-6,11-12,14H2,1-4H3,(H3,23,24,26,27).
What are the key properties of 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine?
4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 394.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-[[4-[(dimethylamino)methyl]-3-methoxyphenyl]methyl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166629712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).