2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

C14H13ClFN3S — CID 106482820

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESFc1cccc(Cl)c1Cc1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C14H13ClFN3S/c15-10-2-1-3-11(16)8(10)6-13-18-12-4-5-17-7-9(12)14(20)19-13/h1-3,17H,4-7H2,(H,18,19,20)
InChIKeyINRMNTFXJFRISC-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.17
Rot. Bonds2

About 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482820) has the molecular formula C14H13ClFN3S and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482820
Molecular FormulaC14H13ClFN3S
Molecular Weight309.80 g/mol
Exact Mass309.05
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESFc1cccc(Cl)c1Cc1nc(=S)c2c([nH]1)CCNC2
InChIInChI=1S/C14H13ClFN3S/c15-10-2-1-3-11(16)8(10)6-13-18-12-4-5-17-7-9(12)14(20)19-13/h1-3,17H,4-7H2,(H,18,19,20)
InChIKeyINRMNTFXJFRISC-UHFFFAOYSA-N
XLogP3.17
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477261
2-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482817
2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482859
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106480443
2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477460
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazole
CID 64724734
2-[(2-chloro-6-fluorophenyl)methyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975205
1-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]piperazine
CID 102792811
2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477548
5-bromo-2-[(2-chloro-6-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 66284565
2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 82305221
5-[(2-chloro-6-fluorophenyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 55111709

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482820) is 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is Fc1cccc(Cl)c1Cc1nc(=S)c2c([nH]1)CCNC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is INRMNTFXJFRISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3S/c15-10-2-1-3-11(16)8(10)6-13-18-12-4-5-17-7-9(12)14(20)19-13/h1-3,17H,4-7H2,(H,18,19,20).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 309.80 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).