2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane

C21H36N6O2 — CID 159134776

IUPAC2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane
SMILESC.C.CCc1nc2c(c(=O)[nH]1)CCN(C)C2.CCc1nc2c(c(=O)[nH]1)CCNC2
InChIInChI=1S/C10H15N3O.C9H13N3O.2CH4/c1-3-9-11-8-6-13(2)5-4-7(8)10(14)12-9;1-2-8-11-7-5-10-4-3-6(7)9(13)12-8;;/h3-6H2,1-2H3,(H,11,12,14);10H,2-5H2,1H3,(H,11,12,13);2*1H4
InChIKeyKHISAESJYRRLIF-UHFFFAOYSA-N
MW404.56 g/mol
LogP1.57
Rot. Bonds2

About 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane

2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane (PubChem CID 159134776) has the molecular formula C21H36N6O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane.

Molecular Properties

Compound Name2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane
PubChem CID159134776
Molecular FormulaC21H36N6O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane
SMILESC.C.CCc1nc2c(c(=O)[nH]1)CCN(C)C2.CCc1nc2c(c(=O)[nH]1)CCNC2
InChIInChI=1S/C10H15N3O.C9H13N3O.2CH4/c1-3-9-11-8-6-13(2)5-4-7(8)10(14)12-9;1-2-8-11-7-5-10-4-3-6(7)9(13)12-8;;/h3-6H2,1-2H3,(H,11,12,14);10H,2-5H2,1H3,(H,11,12,13);2*1H4
InChIKeyKHISAESJYRRLIF-UHFFFAOYSA-N
XLogP1.57
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane with MolForge

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Related Compounds

2,4-dimethyl-5-[2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136124579
7-Acetyl-2-(1-propanoylpiperidin-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796538
7-(Cyclopropanecarbonyl)-2-(1-propanoylpiperidin-2-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796586
2-[1-(Cyclopropanecarbonyl)piperidin-2-yl]-7-propanoyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796627
2-methyl-7-[4-(2-oxopiperidin-1-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 135990843
7-[2,2-Dimethyl-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136858860
2-amino-N-[(2R)-1-(2,3-dimethyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-1-oxobutan-2-yl]-2-methylpropanamide
CID 59959661
2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 135741595
2-Tert-butyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135996691
2-Tert-butyl-7-propan-2-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136036454
2-Ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136036455
2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136036456

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane?
The IUPAC name of 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane (CID 159134776) is 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane.
What is the SMILES notation for 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane?
The canonical SMILES for 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane is C.C.CCc1nc2c(c(=O)[nH]1)CCN(C)C2.CCc1nc2c(c(=O)[nH]1)CCNC2.
What is the InChIKey of 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane?
The InChIKey is KHISAESJYRRLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O.C9H13N3O.2CH4/c1-3-9-11-8-6-13(2)5-4-7(8)10(14)12-9;1-2-8-11-7-5-10-4-3-6(7)9(13)12-8;;/h3-6H2,1-2H3,(H,11,12,14);10H,2-5H2,1H3,(H,11,12,13);2*1H4.
What are the key properties of 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane?
2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane has a molecular weight of 404.56 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-ethyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;methane is sourced from PubChem (CID 159134776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).