2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C14H23N5OS — CID 172593124

IUPAC2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCN(CC)C(CSc1nc2c(c(=O)[nH]1)CCC2)=C(N)N
InChIInChI=1S/C14H23N5OS/c1-3-19(4-2)11(12(15)16)8-21-14-17-10-7-5-6-9(10)13(20)18-14/h3-8,15-16H2,1-2H3,(H,17,18,20)
InChIKeyBRTWPZWUESCSSO-UHFFFAOYSA-N
MW309.44 g/mol
LogP0.78
Rot. Bonds6

About 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 172593124) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID172593124
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESCCN(CC)C(CSc1nc2c(c(=O)[nH]1)CCC2)=C(N)N
InChIInChI=1S/C14H23N5OS/c1-3-19(4-2)11(12(15)16)8-21-14-17-10-7-5-6-9(10)13(20)18-14/h3-8,15-16H2,1-2H3,(H,17,18,20)
InChIKeyBRTWPZWUESCSSO-UHFFFAOYSA-N
XLogP0.78
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one with MolForge

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Related Compounds

2-(butylthio)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135504848
2-(Allylthio)-5-butyl-6-methyl-4-pyrimidinol
CID 135460592
2-Prop-2-ynylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135857082
N-Cyclohexyl-2-({4-oxo-3H,4H,5H,6H,7H-cyclopenta[D]pyrimidin-2-YL}sulfanyl)acetamide
CID 135444040
N-isopentyl-2-((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)acetamide
CID 135999137
5-butyl-6-methyl-2-methylsulfanyl-1H-pyrimidin-4-one
CID 135418927
2-{[2-(Azepan-1-YL)-2-oxoethyl]sulfanyl}-3H,4H,5H,6H,7H-cyclopenta[D]pyrimidin-4-one
CID 135522127
N-cyclohexyl-N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135680936
2-{[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
CID 135680937
2-(propylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135773835
2-(allylthio)-6,7-dihydro-3H-cyclopenta[d]pyrimidin-4(5H)-one
CID 135773942
2-{[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]thio}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135420425

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 172593124) is 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is CCN(CC)C(CSc1nc2c(c(=O)[nH]1)CCC2)=C(N)N.
What is the InChIKey of 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is BRTWPZWUESCSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-3-19(4-2)11(12(15)16)8-21-14-17-10-7-5-6-9(10)13(20)18-14/h3-8,15-16H2,1-2H3,(H,17,18,20).
What are the key properties of 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 309.44 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 172593124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).