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

C21H21N3O2 — CID 66545743

IUPAC2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one
SMILESCOc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIInChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
InChIKeyQECXNBWGUGUPSI-ROUUACIJSA-N
MW347.42 g/mol
LogP3.31
Rot. Bonds4

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

2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one (PubChem CID 66545743) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one
PubChem CID66545743
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one
SMILESCOc1cccc(-c2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIInChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
InChIKeyQECXNBWGUGUPSI-ROUUACIJSA-N
XLogP3.31
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.31
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-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one (CID 66545743) is 2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one is COc1cccc(-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-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
The InChIKey is QECXNBWGUGUPSI-ROUUACIJSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1.
What are the key properties of 2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one has a molecular weight of 347.42 g/mol, XLogP of 3.31, 4 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-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 66545743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).