6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one

C21H22N6O2 — CID 146343528

IUPAC6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCc1ncc2c(=O)n(CCN3CCN(c4noc5ccccc45)CC3)ccc2n1
InChIInChI=1S/C21H22N6O2/c1-15-22-14-17-18(23-15)6-7-27(21(17)28)13-10-25-8-11-26(12-9-25)20-16-4-2-3-5-19(16)29-24-20/h2-7,14H,8-13H2,1H3
InChIKeyPHAVNSHDZRSZRT-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.06
Rot. Bonds4

About 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one

6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 146343528) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one
PubChem CID146343528
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one
SMILESCc1ncc2c(=O)n(CCN3CCN(c4noc5ccccc45)CC3)ccc2n1
InChIInChI=1S/C21H22N6O2/c1-15-22-14-17-18(23-15)6-7-27(21(17)28)13-10-25-8-11-26(12-9-25)20-16-4-2-3-5-19(16)29-24-20/h2-7,14H,8-13H2,1H3
InChIKeyPHAVNSHDZRSZRT-UHFFFAOYSA-N
XLogP2.06
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one (CID 146343528) is 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one is Cc1ncc2c(=O)n(CCN3CCN(c4noc5ccccc45)CC3)ccc2n1.
What is the InChIKey of 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is PHAVNSHDZRSZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-15-22-14-17-18(23-15)6-7-27(21(17)28)13-10-25-8-11-26(12-9-25)20-16-4-2-3-5-19(16)29-24-20/h2-7,14H,8-13H2,1H3.
What are the key properties of 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one?
6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 390.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethyl]-2-methylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 146343528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).