4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C11H10Cl2N6O — CID 75055499

IUPAC4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESClc1cc(Cl)nc(N2CC3OCc4cnnn4C3C2)n1
InChIInChI=1S/C11H10Cl2N6O/c12-9-1-10(13)16-11(15-9)18-3-7-8(4-18)20-5-6-2-14-17-19(6)7/h1-2,7-8H,3-5H2
InChIKeyVERKESOPGKRXAQ-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.34
Rot. Bonds1

About 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 75055499) has the molecular formula C11H10Cl2N6O and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID75055499
Molecular FormulaC11H10Cl2N6O
Molecular Weight313.15 g/mol
Exact Mass312.03
IUPAC Name4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESClc1cc(Cl)nc(N2CC3OCc4cnnn4C3C2)n1
InChIInChI=1S/C11H10Cl2N6O/c12-9-1-10(13)16-11(15-9)18-3-7-8(4-18)20-5-6-2-14-17-19(6)7/h1-2,7-8H,3-5H2
InChIKeyVERKESOPGKRXAQ-UHFFFAOYSA-N
XLogP1.34
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587903
(1S,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118790241
5a,6,7,8,9,9a-hexahydro-4H-triazolo[5,1-c][1,4]benzoxazine
CID 74820400
(2R,6R)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587962
(2S,6S)-4-[(4-methoxyphenyl)methyl]-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 44594006
(1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118786507
(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762515
1-[(2R,6R)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]butan-1-one
CID 67404033
(5-chloro-2-methylphenyl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118795051
tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
CID 59587931
2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118786640
[6-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 118774271

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 75055499) is 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Clc1cc(Cl)nc(N2CC3OCc4cnnn4C3C2)n1.
What is the InChIKey of 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is VERKESOPGKRXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N6O/c12-9-1-10(13)16-11(15-9)18-3-7-8(4-18)20-5-6-2-14-17-19(6)7/h1-2,7-8H,3-5H2.
What are the key properties of 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 313.15 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dichloropyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 75055499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).