2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide

C20H29N5O3S — CID 7475857

IUPAC2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H29N5O3S/c1-5-25(6-2)14(26)12-29-18-15-17(23(3)20(28)24(4)19(15)27)21-16(22-18)13-10-8-7-9-11-13/h13H,5-12H2,1-4H3
InChIKeyVICUXMDTOPGHRR-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.04
Rot. Bonds6

About 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide

2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide (PubChem CID 7475857) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide
PubChem CID7475857
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H29N5O3S/c1-5-25(6-2)14(26)12-29-18-15-17(23(3)20(28)24(4)19(15)27)21-16(22-18)13-10-8-7-9-11-13/h13H,5-12H2,1-4H3
InChIKeyVICUXMDTOPGHRR-UHFFFAOYSA-N
XLogP2.04
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide (CID 7475857) is 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc(C2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide?
The InChIKey is VICUXMDTOPGHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-5-25(6-2)14(26)12-29-18-15-17(23(3)20(28)24(4)19(15)27)21-16(22-18)13-10-8-7-9-11-13/h13H,5-12H2,1-4H3.
What are the key properties of 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide?
2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide has a molecular weight of 419.55 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 7475857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).