1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

C20H24N4O2S — CID 156590470

IUPAC1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC1NC(SCc2cccc3ccccc23)C2C(=O)N(C)C(=O)N(C)C2N1
InChIInChI=1S/C20H24N4O2S/c1-12-21-17-16(19(25)24(3)20(26)23(17)2)18(22-12)27-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12,16-18,21-22H,11H2,1-3H3
InChIKeyZIVQRWGVKGPDET-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.40
Rot. Bonds3

About 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 156590470) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID156590470
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC1NC(SCc2cccc3ccccc23)C2C(=O)N(C)C(=O)N(C)C2N1
InChIInChI=1S/C20H24N4O2S/c1-12-21-17-16(19(25)24(3)20(26)23(17)2)18(22-12)27-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12,16-18,21-22H,11H2,1-3H3
InChIKeyZIVQRWGVKGPDET-UHFFFAOYSA-N
XLogP2.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 156590470) is 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is CC1NC(SCc2cccc3ccccc23)C2C(=O)N(C)C(=O)N(C)C2N1.
What is the InChIKey of 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ZIVQRWGVKGPDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-12-21-17-16(19(25)24(3)20(26)23(17)2)18(22-12)27-11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12,16-18,21-22H,11H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 384.51 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-5-(naphthalen-1-ylmethylsulfanyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 156590470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).