4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one

C20H26N4O — CID 137257490

IUPAC4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N3CC(C)C4CCCCC43)nc2)[nH]c(=O)c1C
InChIInChI=1S/C20H26N4O/c1-12-11-24(17-7-5-4-6-16(12)17)18-9-8-15(10-21-18)19-22-14(3)13(2)20(25)23-19/h8-10,12,16-17H,4-7,11H2,1-3H3,(H,22,23,25)
InChIKeyJQTCQQPKYCQONA-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.46
Rot. Bonds2

About 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one

4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one (PubChem CID 137257490) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one
PubChem CID137257490
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N3CC(C)C4CCCCC43)nc2)[nH]c(=O)c1C
InChIInChI=1S/C20H26N4O/c1-12-11-24(17-7-5-4-6-16(12)17)18-9-8-15(10-21-18)19-22-14(3)13(2)20(25)23-19/h8-10,12,16-17H,4-7,11H2,1-3H3,(H,22,23,25)
InChIKeyJQTCQQPKYCQONA-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one (CID 137257490) is 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one is Cc1nc(-c2ccc(N3CC(C)C4CCCCC43)nc2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one?
The InChIKey is JQTCQQPKYCQONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-12-11-24(17-7-5-4-6-16(12)17)18-9-8-15(10-21-18)19-22-14(3)13(2)20(25)23-19/h8-10,12,16-17H,4-7,11H2,1-3H3,(H,22,23,25).
What are the key properties of 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one?
4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one has a molecular weight of 338.46 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[6-(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137257490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).