2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one

C23H25N3O2 — CID 71458974

IUPAC2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one
SMILESCCCOc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIInChI=1S/C23H25N3O2/c1-3-11-28-18-6-4-5-17(12-18)15-7-9-16(10-8-15)19-13-20(19)21-14-22(27)26(2)23(24)25-21/h4-10,12,14,19-20H,3,11,13H2,1-2H3,(H2,24,25)/t19-,20-/m0/s1
InChIKeyJFQVXRRRYVYKSU-PMACEKPBSA-N
MW375.47 g/mol
LogP4.09
Rot. Bonds6

About 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one

2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one (PubChem CID 71458974) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one
PubChem CID71458974
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one
SMILESCCCOc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIInChI=1S/C23H25N3O2/c1-3-11-28-18-6-4-5-17(12-18)15-7-9-16(10-8-15)19-13-20(19)21-14-22(27)26(2)23(24)25-21/h4-10,12,14,19-20H,3,11,13H2,1-2H3,(H2,24,25)/t19-,20-/m0/s1
InChIKeyJFQVXRRRYVYKSU-PMACEKPBSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one?
The IUPAC name of 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one (CID 71458974) is 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one is CCCOc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1.
What is the InChIKey of 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one?
The InChIKey is JFQVXRRRYVYKSU-PMACEKPBSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-3-11-28-18-6-4-5-17(12-18)15-7-9-16(10-8-15)19-13-20(19)21-14-22(27)26(2)23(24)25-21/h4-10,12,14,19-20H,3,11,13H2,1-2H3,(H2,24,25)/t19-,20-/m0/s1.
What are the key properties of 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one?
2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one has a molecular weight of 375.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-propoxyphenyl)phenyl]cyclopropyl]pyrimidin-4-one is sourced from PubChem (CID 71458974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).