[1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol

C12H16ClN3O3S — CID 170565069

IUPAC[1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
SMILESO=S1(=O)CCCc2nc(Cl)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C12H16ClN3O3S/c13-11-14-8-3-1-6-20(18,19)9(8)10(15-11)16-12(7-17)4-2-5-12/h17H,1-7H2,(H,14,15,16)
InChIKeyVPDMDPZMSHUCLB-UHFFFAOYSA-N
MW317.80 g/mol
LogP1.18
Rot. Bonds3

About [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol

[1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol (PubChem CID 170565069) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
PubChem CID170565069
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name[1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol
SMILESO=S1(=O)CCCc2nc(Cl)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C12H16ClN3O3S/c13-11-14-8-3-1-6-20(18,19)9(8)10(15-11)16-12(7-17)4-2-5-12/h17H,1-7H2,(H,14,15,16)
InChIKeyVPDMDPZMSHUCLB-UHFFFAOYSA-N
XLogP1.18
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
The IUPAC name of [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol (CID 170565069) is [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
The canonical SMILES for [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol is O=S1(=O)CCCc2nc(Cl)nc(NC3(CO)CCC3)c21.
What is the InChIKey of [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
The InChIKey is VPDMDPZMSHUCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c13-11-14-8-3-1-6-20(18,19)9(8)10(15-11)16-12(7-17)4-2-5-12/h17H,1-7H2,(H,14,15,16).
What are the key properties of [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol?
[1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol has a molecular weight of 317.80 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-5,5-dioxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl)amino]cyclobutyl]methanol is sourced from PubChem (CID 170565069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).