7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

C14H15F2N3OS — CID 29090535

IUPAC7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C3CC3)nc21
InChIInChI=1S/C14H15F2N3OS/c1-6(2)19-12-10(13(20)18-14(19)21)8(11(15)16)5-9(17-12)7-3-4-7/h5-7,11H,3-4H2,1-2H3,(H,18,20,21)
InChIKeyOBKVUYFCPDEAHF-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.85
Rot. Bonds3

About 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one

7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (PubChem CID 29090535) has the molecular formula C14H15F2N3OS and a molecular weight of 311.36 g/mol. Its IUPAC name is 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
PubChem CID29090535
Molecular FormulaC14H15F2N3OS
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one
SMILESCC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C3CC3)nc21
InChIInChI=1S/C14H15F2N3OS/c1-6(2)19-12-10(13(20)18-14(19)21)8(11(15)16)5-9(17-12)7-3-4-7/h5-7,11H,3-4H2,1-2H3,(H,18,20,21)
InChIKeyOBKVUYFCPDEAHF-UHFFFAOYSA-N
XLogP3.85
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one (CID 29090535) is 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is CC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C3CC3)nc21.
What is the InChIKey of 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
The InChIKey is OBKVUYFCPDEAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3OS/c1-6(2)19-12-10(13(20)18-14(19)21)8(11(15)16)5-9(17-12)7-3-4-7/h5-7,11H,3-4H2,1-2H3,(H,18,20,21).
What are the key properties of 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one?
7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one has a molecular weight of 311.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-5-(difluoromethyl)-1-propan-2-yl-2-sulfanylidenepyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 29090535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).