1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one

C14H20N4O2 — CID 57495348

IUPAC1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2CNCC3)C1
InChIInChI=1S/C14H20N4O2/c1-2-13(19)18-6-4-10(8-18)20-14-11-7-15-5-3-12(11)16-9-17-14/h9-10,15H,2-8H2,1H3/t10-/m0/s1
InChIKeyQHEMMUAYNBVHCV-JTQLQIEISA-N
MW276.34 g/mol
LogP0.51
Rot. Bonds3

About 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one (PubChem CID 57495348) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one
PubChem CID57495348
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ncnc3c2CNCC3)C1
InChIInChI=1S/C14H20N4O2/c1-2-13(19)18-6-4-10(8-18)20-14-11-7-15-5-3-12(11)16-9-17-14/h9-10,15H,2-8H2,1H3/t10-/m0/s1
InChIKeyQHEMMUAYNBVHCV-JTQLQIEISA-N
XLogP0.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50988019
4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50989214
(S)-4-Methoxy-2-[(1-methyl-2-pyrrolidinyl)methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 154718165
4-ethoxy-6-(2-methoxyethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53538543
N-Ethyl-4-{5H,6H,8H,9H-oxepino[4,5-D]pyrimidin-4-yloxy}piperidine-1-carboxamide
CID 132336727
[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 126482946
[3-[[6-[6-methoxy-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 126482947
[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483039
[3-[[6-[6-methoxy-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483040
[3-[[6-[4-amino-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483257
[3-[[6-[6-amino-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483259
2-Fluoro-4-propan-2-yloxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 172576404

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one (CID 57495348) is 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ncnc3c2CNCC3)C1.
What is the InChIKey of 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one?
The InChIKey is QHEMMUAYNBVHCV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N4O2/c1-2-13(19)18-6-4-10(8-18)20-14-11-7-15-5-3-12(11)16-9-17-14/h9-10,15H,2-8H2,1H3/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one has a molecular weight of 276.34 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 57495348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).