4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine

C18H21BrN6 — CID 5328359

IUPAC4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCN(C)CCN(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C18H21BrN6/c1-24(2)7-8-25(3)17-10-15-16(11-20-17)21-12-22-18(15)23-14-6-4-5-13(19)9-14/h4-6,9-12H,7-8H2,1-3H3,(H,21,22,23)
InChIKeyHTUBDSNBHLULPF-UHFFFAOYSA-N
MW401.31 g/mol
LogP3.53
Rot. Bonds6

About 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 5328359) has the molecular formula C18H21BrN6 and a molecular weight of 401.31 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID5328359
Molecular FormulaC18H21BrN6
Molecular Weight401.31 g/mol
Exact Mass400.10
IUPAC Name4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCN(C)CCN(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIInChI=1S/C18H21BrN6/c1-24(2)7-8-25(3)17-10-15-16(11-20-17)21-12-22-18(15)23-14-6-4-5-13(19)9-14/h4-6,9-12H,7-8H2,1-3H3,(H,21,22,23)
InChIKeyHTUBDSNBHLULPF-UHFFFAOYSA-N
XLogP3.53
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine (CID 5328359) is 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine is CN(C)CCN(C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is HTUBDSNBHLULPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6/c1-24(2)7-8-25(3)17-10-15-16(11-20-17)21-12-22-18(15)23-14-6-4-5-13(19)9-14/h4-6,9-12H,7-8H2,1-3H3,(H,21,22,23).
What are the key properties of 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 401.31 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-N-[2-(dimethylamino)ethyl]-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).