1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C17H27N5O2 — CID 56867377

IUPAC1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2N(C)CC2CCCO2)C1
InChIInChI=1S/C17H27N5O2/c1-12(23)22-8-7-14-15(11-22)18-17(20(2)3)19-16(14)21(4)10-13-6-5-9-24-13/h13H,5-11H2,1-4H3
InChIKeyLJQRANNMNXGNAW-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.06
Rot. Bonds4

About 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 56867377) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID56867377
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCC(=O)N1CCc2c(nc(N(C)C)nc2N(C)CC2CCCO2)C1
InChIInChI=1S/C17H27N5O2/c1-12(23)22-8-7-14-15(11-22)18-17(20(2)3)19-16(14)21(4)10-13-6-5-9-24-13/h13H,5-11H2,1-4H3
InChIKeyLJQRANNMNXGNAW-UHFFFAOYSA-N
XLogP1.06
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 56867377) is 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CC(=O)N1CCc2c(nc(N(C)C)nc2N(C)CC2CCCO2)C1.
What is the InChIKey of 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is LJQRANNMNXGNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-12(23)22-8-7-14-15(11-22)18-17(20(2)3)19-16(14)21(4)10-13-6-5-9-24-13/h13H,5-11H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 333.44 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-[methyl(oxolan-2-ylmethyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 56867377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).