3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one

C18H27N5O — CID 149136599

IUPAC3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCCC[C@H](c1nc2ccncc2c(=O)n1CC)N1CCN[C@@H](C)C1
InChIInChI=1S/C18H27N5O/c1-4-6-16(22-10-9-20-13(3)12-22)17-21-15-7-8-19-11-14(15)18(24)23(17)5-2/h7-8,11,13,16,20H,4-6,9-10,12H2,1-3H3/t13-,16+/m0/s1
InChIKeyRFQYUCNHWNYTNR-XJKSGUPXSA-N
MW329.45 g/mol
LogP1.95
Rot. Bonds5

About 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one

3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 149136599) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
PubChem CID149136599
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
SMILESCCC[C@H](c1nc2ccncc2c(=O)n1CC)N1CCN[C@@H](C)C1
InChIInChI=1S/C18H27N5O/c1-4-6-16(22-10-9-20-13(3)12-22)17-21-15-7-8-19-11-14(15)18(24)23(17)5-2/h7-8,11,13,16,20H,4-6,9-10,12H2,1-3H3/t13-,16+/m0/s1
InChIKeyRFQYUCNHWNYTNR-XJKSGUPXSA-N
XLogP1.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one (CID 149136599) is 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one is CCC[C@H](c1nc2ccncc2c(=O)n1CC)N1CCN[C@@H](C)C1.
What is the InChIKey of 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RFQYUCNHWNYTNR-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H27N5O/c1-4-6-16(22-10-9-20-13(3)12-22)17-21-15-7-8-19-11-14(15)18(24)23(17)5-2/h7-8,11,13,16,20H,4-6,9-10,12H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one?
3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 329.45 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1R)-1-[(3S)-3-methylpiperazin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 149136599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).