1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone

C16H27N5OS — CID 56878155

IUPAC1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)N1CCc2c(nc(N(C)C)nc2N(C)C)C1
InChIInChI=1S/C16H27N5OS/c1-11(2)23-10-14(22)21-8-7-12-13(9-21)17-16(20(5)6)18-15(12)19(3)4/h11H,7-10H2,1-6H3
InChIKeyRBXDZOROWRVLAD-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.63
Rot. Bonds5

About 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone

1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone (PubChem CID 56878155) has the molecular formula C16H27N5OS and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone
PubChem CID56878155
Molecular FormulaC16H27N5OS
Molecular Weight337.49 g/mol
Exact Mass337.19
IUPAC Name1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone
SMILESCC(C)SCC(=O)N1CCc2c(nc(N(C)C)nc2N(C)C)C1
InChIInChI=1S/C16H27N5OS/c1-11(2)23-10-14(22)21-8-7-12-13(9-21)17-16(20(5)6)18-15(12)19(3)4/h11H,7-10H2,1-6H3
InChIKeyRBXDZOROWRVLAD-UHFFFAOYSA-N
XLogP1.63
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone (CID 56878155) is 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone is CC(C)SCC(=O)N1CCc2c(nc(N(C)C)nc2N(C)C)C1.
What is the InChIKey of 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone?
The InChIKey is RBXDZOROWRVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5OS/c1-11(2)23-10-14(22)21-8-7-12-13(9-21)17-16(20(5)6)18-15(12)19(3)4/h11H,7-10H2,1-6H3.
What are the key properties of 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone?
1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone has a molecular weight of 337.49 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(dimethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 56878155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).