N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide

C20H23N3O2 — CID 129427344

IUPACN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(-c2ccccc2)nc1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C20H23N3O2/c1-20(2)16(15-9-10-25-17(15)20)23(3)19(24)14-11-21-18(22-12-14)13-7-5-4-6-8-13/h4-8,11-12,15-17H,9-10H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyUJYABASMMOGZKD-BRWVUGGUSA-N
MW337.42 g/mol
LogP3.03
Rot. Bonds3

About N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide

N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide (PubChem CID 129427344) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide
PubChem CID129427344
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC NameN-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide
SMILESCN(C(=O)c1cnc(-c2ccccc2)nc1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C
InChIInChI=1S/C20H23N3O2/c1-20(2)16(15-9-10-25-17(15)20)23(3)19(24)14-11-21-18(22-12-14)13-7-5-4-6-8-13/h4-8,11-12,15-17H,9-10H2,1-3H3/t15-,16-,17-/m1/s1
InChIKeyUJYABASMMOGZKD-BRWVUGGUSA-N
XLogP3.03
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide (CID 129427344) is N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide is CN(C(=O)c1cnc(-c2ccccc2)nc1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C.
What is the InChIKey of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide?
The InChIKey is UJYABASMMOGZKD-BRWVUGGUSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-20(2)16(15-9-10-25-17(15)20)23(3)19(24)14-11-21-18(22-12-14)13-7-5-4-6-8-13/h4-8,11-12,15-17H,9-10H2,1-3H3/t15-,16-,17-/m1/s1.
What are the key properties of N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide?
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methyl-2-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 129427344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).