4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate

C10H17N3O3 — CID 140765298

IUPAC4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate
SMILESCC(O)C(=O)ON1CCCC2NC=NCC21
InChIInChI=1S/C10H17N3O3/c1-7(14)10(15)16-13-4-2-3-8-9(13)5-11-6-12-8/h6-9,14H,2-5H2,1H3,(H,11,12)
InChIKeyVJKFBDWSPNQRML-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.71
Rot. Bonds2

About 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate

4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate (PubChem CID 140765298) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate.

Molecular Properties

Compound Name4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate
PubChem CID140765298
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate
SMILESCC(O)C(=O)ON1CCCC2NC=NCC21
InChIInChI=1S/C10H17N3O3/c1-7(14)10(15)16-13-4-2-3-8-9(13)5-11-6-12-8/h6-9,14H,2-5H2,1H3,(H,11,12)
InChIKeyVJKFBDWSPNQRML-UHFFFAOYSA-N
XLogP-0.71
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate?
The IUPAC name of 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate (CID 140765298) is 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate.
What is the SMILES notation for 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate?
The canonical SMILES for 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate is CC(O)C(=O)ON1CCCC2NC=NCC21.
What is the InChIKey of 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate?
The InChIKey is VJKFBDWSPNQRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(14)10(15)16-13-4-2-3-8-9(13)5-11-6-12-8/h6-9,14H,2-5H2,1H3,(H,11,12).
What are the key properties of 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate?
4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate has a molecular weight of 227.26 g/mol, XLogP of -0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,6,7,8,8a-hexahydro-1H-pyrido[3,2-d]pyrimidin-5-yl 2-hydroxypropanoate is sourced from PubChem (CID 140765298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).