5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine

C13H20ClN5O — CID 91790691

IUPAC5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)c1Cl
InChIInChI=1S/C13H20ClN5O/c1-6-8(14)12(18-13(15)16-6)17-9-7-4-5-20-11(7)10(9)19(2)3/h7,9-11H,4-5H2,1-3H3,(H3,15,16,17,18)/t7-,9+,10-,11-/m1/s1
InChIKeyPZOHCIJEFRTQOD-APHKKCJPSA-N
MW297.79 g/mol
LogP1.15
Rot. Bonds3

About 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine

5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine (PubChem CID 91790691) has the molecular formula C13H20ClN5O and a molecular weight of 297.79 g/mol. Its IUPAC name is 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine
PubChem CID91790691
Molecular FormulaC13H20ClN5O
Molecular Weight297.79 g/mol
Exact Mass297.14
IUPAC Name5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine
SMILESCc1nc(N)nc(N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)c1Cl
InChIInChI=1S/C13H20ClN5O/c1-6-8(14)12(18-13(15)16-6)17-9-7-4-5-20-11(7)10(9)19(2)3/h7,9-11H,4-5H2,1-3H3,(H3,15,16,17,18)/t7-,9+,10-,11-/m1/s1
InChIKeyPZOHCIJEFRTQOD-APHKKCJPSA-N
XLogP1.15
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine (CID 91790691) is 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine is Cc1nc(N)nc(N[C@H]2[C@H]3CCO[C@H]3[C@@H]2N(C)C)c1Cl.
What is the InChIKey of 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is PZOHCIJEFRTQOD-APHKKCJPSA-N. The full InChI is InChI=1S/C13H20ClN5O/c1-6-8(14)12(18-13(15)16-6)17-9-7-4-5-20-11(7)10(9)19(2)3/h7,9-11H,4-5H2,1-3H3,(H3,15,16,17,18)/t7-,9+,10-,11-/m1/s1.
What are the key properties of 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine?
5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 297.79 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 91790691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).