8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one

C24H21BrN4O2 — CID 139552544

IUPAC8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2cc3cnc(NCC4CC4)nc3c(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C24H21BrN4O2/c1-31-20-10-8-19(9-11-20)29-14-17-13-27-24(26-12-15-2-3-15)28-22(17)21(23(29)30)16-4-6-18(25)7-5-16/h4-11,13-15H,2-3,12H2,1H3,(H,26,28)
InChIKeyNQNXZRRRHZNNGX-UHFFFAOYSA-N
MW477.36 g/mol
LogP5.04
Rot. Bonds6

About 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one

8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139552544) has the molecular formula C24H21BrN4O2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID139552544
Molecular FormulaC24H21BrN4O2
Molecular Weight477.36 g/mol
Exact Mass476.08
IUPAC Name8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one
SMILESCOc1ccc(-n2cc3cnc(NCC4CC4)nc3c(-c3ccc(Br)cc3)c2=O)cc1
InChIInChI=1S/C24H21BrN4O2/c1-31-20-10-8-19(9-11-20)29-14-17-13-27-24(26-12-15-2-3-15)28-22(17)21(23(29)30)16-4-6-18(25)7-5-16/h4-11,13-15H,2-3,12H2,1H3,(H,26,28)
InChIKeyNQNXZRRRHZNNGX-UHFFFAOYSA-N
XLogP5.04
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one (CID 139552544) is 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one is COc1ccc(-n2cc3cnc(NCC4CC4)nc3c(-c3ccc(Br)cc3)c2=O)cc1.
What is the InChIKey of 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is NQNXZRRRHZNNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN4O2/c1-31-20-10-8-19(9-11-20)29-14-17-13-27-24(26-12-15-2-3-15)28-22(17)21(23(29)30)16-4-6-18(25)7-5-16/h4-11,13-15H,2-3,12H2,1H3,(H,26,28).
What are the key properties of 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one?
8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 477.36 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139552544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).