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

C20H29N5O2S — CID 7199526

IUPAC7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCCN3CCCC3)nc(C3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C20H29N5O2S/c1-23-17-15(19(26)24(2)20(23)27)18(28-13-12-25-10-6-7-11-25)22-16(21-17)14-8-4-3-5-9-14/h14H,3-13H2,1-2H3
InChIKeyNKNATUNQPPTFPU-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.26
Rot. Bonds5

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

7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7199526) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7199526
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(SCCN3CCCC3)nc(C3CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C20H29N5O2S/c1-23-17-15(19(26)24(2)20(23)27)18(28-13-12-25-10-6-7-11-25)22-16(21-17)14-8-4-3-5-9-14/h14H,3-13H2,1-2H3
InChIKeyNKNATUNQPPTFPU-UHFFFAOYSA-N
XLogP2.26
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 7199526) is 7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(SCCN3CCCC3)nc(C3CCCCC3)nc2n(C)c1=O.
What is the InChIKey of 7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is NKNATUNQPPTFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-23-17-15(19(26)24(2)20(23)27)18(28-13-12-25-10-6-7-11-25)22-16(21-17)14-8-4-3-5-9-14/h14H,3-13H2,1-2H3.
What are the key properties of 7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-cyclohexyl-1,3-dimethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 403.55 g/mol, XLogP of 2.26, 5 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-pyrrolidin-1-ylethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7199526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).