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

C12H14N6O — CID 59587903

IUPAC(2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1ccnc(N2CC3OCc4cnnn4[C@@H]3C2)n1
InChIInChI=1S/C12H14N6O/c1-8-2-3-13-12(15-8)17-5-10-11(6-17)19-7-9-4-14-16-18(9)10/h2-4,10-11H,5-7H2,1H3/t10-,11?/m1/s1
InChIKeyYJTIERIPJLOYAS-NFJWQWPMSA-N
MW258.28 g/mol
LogP0.34
Rot. Bonds1

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

(2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 59587903) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is (2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID59587903
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name(2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCc1ccnc(N2CC3OCc4cnnn4[C@@H]3C2)n1
InChIInChI=1S/C12H14N6O/c1-8-2-3-13-12(15-8)17-5-10-11(6-17)19-7-9-4-14-16-18(9)10/h2-4,10-11H,5-7H2,1H3/t10-,11?/m1/s1
InChIKeyYJTIERIPJLOYAS-NFJWQWPMSA-N
XLogP0.34
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 59587903) is (2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is Cc1ccnc(N2CC3OCc4cnnn4[C@@H]3C2)n1.
What is the InChIKey of (2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is YJTIERIPJLOYAS-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H14N6O/c1-8-2-3-13-12(15-8)17-5-10-11(6-17)19-7-9-4-14-16-18(9)10/h2-4,10-11H,5-7H2,1H3/t10-,11?/m1/s1.
What are the key properties of (2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 258.28 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 59587903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).