9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene

C15H11ClF2N4O — CID 175468212

IUPAC9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene
SMILESCC1COc2c(-c3nc(Cl)ncc3F)cc(F)c3nn(C)c1c23
InChIInChI=1S/C15H11ClF2N4O/c1-6-5-23-14-7(11-9(18)4-19-15(16)20-11)3-8(17)12-10(14)13(6)22(2)21-12/h3-4,6H,5H2,1-2H3
InChIKeyHCGGJQVCQUFTIK-UHFFFAOYSA-N
MW336.73 g/mol
LogP3.46
Rot. Bonds1

About 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene

9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene (PubChem CID 175468212) has the molecular formula C15H11ClF2N4O and a molecular weight of 336.73 g/mol. Its IUPAC name is 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene.

Molecular Properties

Compound Name9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene
PubChem CID175468212
Molecular FormulaC15H11ClF2N4O
Molecular Weight336.73 g/mol
Exact Mass336.06
IUPAC Name9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene
SMILESCC1COc2c(-c3nc(Cl)ncc3F)cc(F)c3nn(C)c1c23
InChIInChI=1S/C15H11ClF2N4O/c1-6-5-23-14-7(11-9(18)4-19-15(16)20-11)3-8(17)12-10(14)13(6)22(2)21-12/h3-4,6H,5H2,1-2H3
InChIKeyHCGGJQVCQUFTIK-UHFFFAOYSA-N
XLogP3.46
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene with MolForge

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Related Compounds

2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol
CID 175434602
2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol
CID 170440350
7-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 129102619
2-chloro-5-fluoro-4-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidine
CID 171627470
2-chloro-4-(2-chloro-5-fluorophenyl)-5-fluoropyrimidine
CID 105396029
2-chloro-7-(2,4-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 118246035
7-(2-chloro-5-fluoropyrimidin-4-yl)-2,3-dihydrochromen-4-one
CID 172821717
5-(2-chloro-5-fluoropyrimidin-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyridine
CID 155282165
(2S,6S)-4-(2-chloro-5-fluoropyrimidin-4-yl)-2,6-dimethylmorpholine
CID 26368895
2-chloro-5-fluoro-4-(furan-3-yl)pyrimidine
CID 79078665
6-(2-chloro-5-fluoropyrimidin-4-yl)-4-cyclobutyl-8-fluoro-2,3-dihydro-1,4-benzoxazine
CID 139390078
5-(2-chloro-5-fluoropyrimidin-4-yl)-4-methyl-2-(oxetan-3-yl)-1,3-thiazole
CID 164588493

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene?
The IUPAC name of 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene (CID 175468212) is 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene.
What is the SMILES notation for 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene?
The canonical SMILES for 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene is CC1COc2c(-c3nc(Cl)ncc3F)cc(F)c3nn(C)c1c23.
What is the InChIKey of 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene?
The InChIKey is HCGGJQVCQUFTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4O/c1-6-5-23-14-7(11-9(18)4-19-15(16)20-11)3-8(17)12-10(14)13(6)22(2)21-12/h3-4,6H,5H2,1-2H3.
What are the key properties of 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene?
9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene has a molecular weight of 336.73 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene is sourced from PubChem (CID 175468212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).