(6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one

C22H26N4O — CID 59388911

IUPAC(6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3cccc(N4CCCC4)c3)c2)N=C1N
InChIInChI=1S/C22H26N4O/c1-22(15-20(27)25(2)21(23)24-22)18-9-5-7-16(13-18)17-8-6-10-19(14-17)26-11-3-4-12-26/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H2,23,24)/t22-/m0/s1
InChIKeyUMZNCFXTZZFFNQ-QFIPXVFZSA-N
MW362.48 g/mol
LogP3.35
Rot. Bonds3

About (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one (PubChem CID 59388911) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one
PubChem CID59388911
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3cccc(N4CCCC4)c3)c2)N=C1N
InChIInChI=1S/C22H26N4O/c1-22(15-20(27)25(2)21(23)24-22)18-9-5-7-16(13-18)17-8-6-10-19(14-17)26-11-3-4-12-26/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H2,23,24)/t22-/m0/s1
InChIKeyUMZNCFXTZZFFNQ-QFIPXVFZSA-N
XLogP3.35
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one (CID 59388911) is (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(N4CCCC4)c3)c2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one?
The InChIKey is UMZNCFXTZZFFNQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H26N4O/c1-22(15-20(27)25(2)21(23)24-22)18-9-5-7-16(13-18)17-8-6-10-19(14-17)26-11-3-4-12-26/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H2,23,24)/t22-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one has a molecular weight of 362.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[3-(3-pyrrolidin-1-ylphenyl)phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59388911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).