7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C16H17N5O2S — CID 5310317

IUPAC7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C16H17N5O2S/c1-4-11-18-13-12(15(22)21(3)16(23)20(13)2)14(19-11)24-9-10-7-5-6-8-17-10/h5-8H,4,9H2,1-3H3
InChIKeyUOYZUCWDHMUNSW-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.28
Rot. Bonds4

About 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione

7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 5310317) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID5310317
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C16H17N5O2S/c1-4-11-18-13-12(15(22)21(3)16(23)20(13)2)14(19-11)24-9-10-7-5-6-8-17-10/h5-8H,4,9H2,1-3H3
InChIKeyUOYZUCWDHMUNSW-UHFFFAOYSA-N
XLogP1.28
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 5310317) is 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is UOYZUCWDHMUNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-4-11-18-13-12(15(22)21(3)16(23)20(13)2)14(19-11)24-9-10-7-5-6-8-17-10/h5-8H,4,9H2,1-3H3.
What are the key properties of 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 343.41 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 5310317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).