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

C23H25N3O2 — CID 71615091

IUPAC2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one
SMILESCOc1cccc(CCc2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIInChI=1S/C23H25N3O2/c1-26-22(27)14-21(25-23(26)24)20-13-19(20)17-7-3-5-15(11-17)9-10-16-6-4-8-18(12-16)28-2/h3-8,11-12,14,19-20H,9-10,13H2,1-2H3,(H2,24,25)/t19-,20-/m0/s1
InChIKeyRJIQGIMBNQWHJB-PMACEKPBSA-N
MW375.47 g/mol
LogP3.43
Rot. Bonds6

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

2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one (PubChem CID 71615091) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one
PubChem CID71615091
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one
SMILESCOc1cccc(CCc2cccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)c2)c1
InChIInChI=1S/C23H25N3O2/c1-26-22(27)14-21(25-23(26)24)20-13-19(20)17-7-3-5-15(11-17)9-10-16-6-4-8-18(12-16)28-2/h3-8,11-12,14,19-20H,9-10,13H2,1-2H3,(H2,24,25)/t19-,20-/m0/s1
InChIKeyRJIQGIMBNQWHJB-PMACEKPBSA-N
XLogP3.43
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.43
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-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one (CID 71615091) is 2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one is COc1cccc(CCc2cccc([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-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
The InChIKey is RJIQGIMBNQWHJB-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-26-22(27)14-21(25-23(26)24)20-13-19(20)17-7-3-5-15(11-17)9-10-16-6-4-8-18(12-16)28-2/h3-8,11-12,14,19-20H,9-10,13H2,1-2H3,(H2,24,25)/t19-,20-/m0/s1.
What are the key properties of 2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one?
2-amino-6-[(1S,2R)-2-[3-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one has a molecular weight of 375.47 g/mol, XLogP of 3.43, 6 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-[2-(3-methoxyphenyl)ethyl]phenyl]cyclopropyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 71615091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).