7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C17H22N4O3S — CID 7199536

IUPAC7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H22N4O3S/c1-10(22)9-25-15-12-14(20(2)17(24)21(3)16(12)23)18-13(19-15)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3
InChIKeyLKYGVBUXXKZSFO-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.76
Rot. Bonds4

About 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7199536) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7199536
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H22N4O3S/c1-10(22)9-25-15-12-14(20(2)17(24)21(3)16(12)23)18-13(19-15)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3
InChIKeyLKYGVBUXXKZSFO-UHFFFAOYSA-N
XLogP1.76
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7199536) is 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CC(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is LKYGVBUXXKZSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-10(22)9-25-15-12-14(20(2)17(24)21(3)16(12)23)18-13(19-15)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3.
What are the key properties of 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 362.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-1,3-dimethyl-5-(2-oxopropylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7199536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).