2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

C18H18F2N4O — CID 139504111

IUPAC2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@H]1CC(F)c2nc3cc(F)c(-c4cnc(C(C)(C)O)nc4)cn3c21
InChIInChI=1S/C18H18F2N4O/c1-9-4-13(20)15-16(9)24-8-11(12(19)5-14(24)23-15)10-6-21-17(22-7-10)18(2,3)25/h5-9,13,25H,4H2,1-3H3/t9-,13?/m0/s1
InChIKeyVFQQPBKLGLJEED-LLTODGECSA-N
MW344.37 g/mol
LogP3.68
Rot. Bonds2

About 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 139504111) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID139504111
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
SMILESC[C@H]1CC(F)c2nc3cc(F)c(-c4cnc(C(C)(C)O)nc4)cn3c21
InChIInChI=1S/C18H18F2N4O/c1-9-4-13(20)15-16(9)24-8-11(12(19)5-14(24)23-15)10-6-21-17(22-7-10)18(2,3)25/h5-9,13,25H,4H2,1-3H3/t9-,13?/m0/s1
InChIKeyVFQQPBKLGLJEED-LLTODGECSA-N
XLogP3.68
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (CID 139504111) is 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is C[C@H]1CC(F)c2nc3cc(F)c(-c4cnc(C(C)(C)O)nc4)cn3c21.
What is the InChIKey of 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is VFQQPBKLGLJEED-LLTODGECSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-9-4-13(20)15-16(9)24-8-11(12(19)5-14(24)23-15)10-6-21-17(22-7-10)18(2,3)25/h5-9,13,25H,4H2,1-3H3/t9-,13?/m0/s1.
What are the key properties of 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 344.37 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-5,10-difluoro-3-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 139504111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).