2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C15H23N3S2 — CID 114742901

IUPAC2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)c1nc(C2SCCSC2C)nc2c1CCNC2
InChIInChI=1S/C15H23N3S2/c1-9(2)13-11-4-5-16-8-12(11)17-15(18-13)14-10(3)19-6-7-20-14/h9-10,14,16H,4-8H2,1-3H3
InChIKeyQGKKAOOTNZJFNV-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.16
Rot. Bonds2

About 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 114742901) has the molecular formula C15H23N3S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID114742901
Molecular FormulaC15H23N3S2
Molecular Weight309.50 g/mol
Exact Mass309.13
IUPAC Name2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESCC(C)c1nc(C2SCCSC2C)nc2c1CCNC2
InChIInChI=1S/C15H23N3S2/c1-9(2)13-11-4-5-16-8-12(11)17-15(18-13)14-10(3)19-6-7-20-14/h9-10,14,16H,4-8H2,1-3H3
InChIKeyQGKKAOOTNZJFNV-UHFFFAOYSA-N
XLogP3.16
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 114742901) is 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is CC(C)c1nc(C2SCCSC2C)nc2c1CCNC2.
What is the InChIKey of 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is QGKKAOOTNZJFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S2/c1-9(2)13-11-4-5-16-8-12(11)17-15(18-13)14-10(3)19-6-7-20-14/h9-10,14,16H,4-8H2,1-3H3.
What are the key properties of 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 309.50 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dithian-2-yl)-4-propan-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 114742901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).