7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one

C21H18ClN5O2 — CID 58092902

IUPAC7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C21H18ClN5O2/c1-27-12-25-17-10-16(14-3-4-18(29-2)15(22)9-14)26-20(19(17)21(27)28)24-11-13-5-7-23-8-6-13/h3-10,12H,11H2,1-2H3,(H,24,26)
InChIKeyDWRSRWOMRRWQQQ-UHFFFAOYSA-N
MW407.86 g/mol
LogP3.66
Rot. Bonds5

About 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one

7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 58092902) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID58092902
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC Name7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C21H18ClN5O2/c1-27-12-25-17-10-16(14-3-4-18(29-2)15(22)9-14)26-20(19(17)21(27)28)24-11-13-5-7-23-8-6-13/h3-10,12H,11H2,1-2H3,(H,24,26)
InChIKeyDWRSRWOMRRWQQQ-UHFFFAOYSA-N
XLogP3.66
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one (CID 58092902) is 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(C)c(=O)c3c(NCc3ccncc3)n2)cc1Cl.
What is the InChIKey of 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DWRSRWOMRRWQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c1-27-12-25-17-10-16(14-3-4-18(29-2)15(22)9-14)26-20(19(17)21(27)28)24-11-13-5-7-23-8-6-13/h3-10,12H,11H2,1-2H3,(H,24,26).
What are the key properties of 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one?
7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 407.86 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methoxyphenyl)-3-methyl-5-(pyridin-4-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 58092902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).