2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one

C22H23N3O2 — CID 71614688

IUPAC2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one
SMILESCCOc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIInChI=1S/C22H23N3O2/c1-3-27-17-9-5-7-15(11-17)14-6-4-8-16(10-14)18-12-19(18)20-13-21(26)25(2)22(23)24-20/h4-11,13,18-19H,3,12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
InChIKeyOIXKIOXZFPDZFR-OALUTQOASA-N
MW361.45 g/mol
LogP3.70
Rot. Bonds5

About 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one

2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one (PubChem CID 71614688) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one
PubChem CID71614688
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one
SMILESCCOc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIInChI=1S/C22H23N3O2/c1-3-27-17-9-5-7-15(11-17)14-6-4-8-16(10-14)18-12-19(18)20-13-21(26)25(2)22(23)24-20/h4-11,13,18-19H,3,12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1
InChIKeyOIXKIOXZFPDZFR-OALUTQOASA-N
XLogP3.70
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one (CID 71614688) is 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one is CCOc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1.
What is the InChIKey of 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
The InChIKey is OIXKIOXZFPDZFR-OALUTQOASA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-27-17-9-5-7-15(11-17)14-6-4-8-16(10-14)18-12-19(18)20-13-21(26)25(2)22(23)24-20/h4-11,13,18-19H,3,12H2,1-2H3,(H2,23,24)/t18-,19-/m0/s1.
What are the key properties of 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one has a molecular weight of 361.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1S,2R)-2-[3-(3-ethoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 71614688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).