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

C20H24N4OS — CID 59388149

IUPAC(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(N4CCCC4)c3)cs2)N=C1N
InChIInChI=1S/C20H24N4OS/c1-20(12-18(25)23(2)19(21)22-20)17-11-15(13-26-17)14-6-5-7-16(10-14)24-8-3-4-9-24/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H2,21,22)/t20-/m0/s1
InChIKeyBRKMQCXGPQNFMW-FQEVSTJZSA-N
MW368.51 g/mol
LogP3.41
Rot. Bonds3

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

(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 59388149) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID59388149
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3cccc(N4CCCC4)c3)cs2)N=C1N
InChIInChI=1S/C20H24N4OS/c1-20(12-18(25)23(2)19(21)22-20)17-11-15(13-26-17)14-6-5-7-16(10-14)24-8-3-4-9-24/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H2,21,22)/t20-/m0/s1
InChIKeyBRKMQCXGPQNFMW-FQEVSTJZSA-N
XLogP3.41
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one (CID 59388149) is (6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2cc(-c3cccc(N4CCCC4)c3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is BRKMQCXGPQNFMW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-20(12-18(25)23(2)19(21)22-20)17-11-15(13-26-17)14-6-5-7-16(10-14)24-8-3-4-9-24/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H2,21,22)/t20-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 368.51 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[4-(3-pyrrolidin-1-ylphenyl)thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59388149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).