3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one

C18H17N5O3 — CID 71184568

IUPAC3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccn2c(=O)c(CO)c(Nc3ccc4ncn(C)c4c3)nc12
InChIInChI=1S/C18H17N5O3/c1-22-10-19-13-6-5-11(8-14(13)22)20-16-12(9-24)18(25)23-7-3-4-15(26-2)17(23)21-16/h3-8,10,20,24H,9H2,1-2H3
InChIKeyOABRCXKJXNTVSS-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.83
Rot. Bonds4

About 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one

3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 71184568) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one
PubChem CID71184568
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccn2c(=O)c(CO)c(Nc3ccc4ncn(C)c4c3)nc12
InChIInChI=1S/C18H17N5O3/c1-22-10-19-13-6-5-11(8-14(13)22)20-16-12(9-24)18(25)23-7-3-4-15(26-2)17(23)21-16/h3-8,10,20,24H,9H2,1-2H3
InChIKeyOABRCXKJXNTVSS-UHFFFAOYSA-N
XLogP1.83
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one (CID 71184568) is 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one is COc1cccn2c(=O)c(CO)c(Nc3ccc4ncn(C)c4c3)nc12.
What is the InChIKey of 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OABRCXKJXNTVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-22-10-19-13-6-5-11(8-14(13)22)20-16-12(9-24)18(25)23-7-3-4-15(26-2)17(23)21-16/h3-8,10,20,24H,9H2,1-2H3.
What are the key properties of 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one?
3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 351.37 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-9-methoxy-2-[(3-methylbenzimidazol-5-yl)amino]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 71184568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).