1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione

C21H26N4O3S2 — CID 55479640

IUPAC1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione
SMILESCCCCCn1c(SCc2cc(=O)n(C)c(=O)n2C)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H26N4O3S2/c1-4-5-6-10-25-19(27)17-14-8-7-9-15(14)30-18(17)22-20(25)29-12-13-11-16(26)24(3)21(28)23(13)2/h11H,4-10,12H2,1-3H3
InChIKeyHJVMLJFUUMATLP-UHFFFAOYSA-N
MW446.60 g/mol
LogP2.83
Rot. Bonds7

About 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione

1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione (PubChem CID 55479640) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione
PubChem CID55479640
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione
SMILESCCCCCn1c(SCc2cc(=O)n(C)c(=O)n2C)nc2sc3c(c2c1=O)CCC3
InChIInChI=1S/C21H26N4O3S2/c1-4-5-6-10-25-19(27)17-14-8-7-9-15(14)30-18(17)22-20(25)29-12-13-11-16(26)24(3)21(28)23(13)2/h11H,4-10,12H2,1-3H3
InChIKeyHJVMLJFUUMATLP-UHFFFAOYSA-N
XLogP2.83
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

10-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 24523950
10-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 33296642
2-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 2521129
2-[(11-hexyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]-N-propan-2-ylacetamide
CID 7211408
11-butyl-10-phenacylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one;ethane
CID 145041596
10-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7817388
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 7558097
10-[(3-bromophenyl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18229141
10-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7876927
6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133416084
N-carbamoyl-3-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 24587637

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione (CID 55479640) is 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione is CCCCCn1c(SCc2cc(=O)n(C)c(=O)n2C)nc2sc3c(c2c1=O)CCC3.
What is the InChIKey of 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione?
The InChIKey is HJVMLJFUUMATLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-4-5-6-10-25-19(27)17-14-8-7-9-15(14)30-18(17)22-20(25)29-12-13-11-16(26)24(3)21(28)23(13)2/h11H,4-10,12H2,1-3H3.
What are the key properties of 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione?
1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione has a molecular weight of 446.60 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-[(12-oxo-11-pentyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanylmethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 55479640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).