(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one

C19H19N3OS — CID 24867057

IUPAC(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
SMILESCC#Cc1cccc(-c2csc([C@H]3N=C(N)N(C)C(=O)[C@@H]3C)c2)c1
InChIInChI=1S/C19H19N3OS/c1-4-6-13-7-5-8-14(9-13)15-10-16(24-11-15)17-12(2)18(23)22(3)19(20)21-17/h5,7-12,17H,1-3H3,(H2,20,21)/t12-,17+/m1/s1
InChIKeyUZCSJURQNGFWTF-PXAZEXFGSA-N
MW337.45 g/mol
LogP3.25
Rot. Bonds2

About (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one

(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (PubChem CID 24867057) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
PubChem CID24867057
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
SMILESCC#Cc1cccc(-c2csc([C@H]3N=C(N)N(C)C(=O)[C@@H]3C)c2)c1
InChIInChI=1S/C19H19N3OS/c1-4-6-13-7-5-8-14(9-13)15-10-16(24-11-15)17-12(2)18(23)22(3)19(20)21-17/h5,7-12,17H,1-3H3,(H2,20,21)/t12-,17+/m1/s1
InChIKeyUZCSJURQNGFWTF-PXAZEXFGSA-N
XLogP3.25
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
CID 67584571
5-[5-(2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 145459647
3-[5-[(4S,5S)-2-amino-1,5-dimethyl-6-oxo-4,5-dihydropyrimidin-4-yl]-2-methylthiophen-3-yl]benzonitrile
CID 59388009
3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 145461808
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388614
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 143244384
3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 145460509
3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70302037
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70127339
(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one
CID 89247993
3-[5-[(4S,5R)-2-amino-5-(4-tert-butylsulfonylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70130177

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The IUPAC name of (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (CID 24867057) is (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The canonical SMILES for (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is CC#Cc1cccc(-c2csc([C@H]3N=C(N)N(C)C(=O)[C@@H]3C)c2)c1.
What is the InChIKey of (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The InChIKey is UZCSJURQNGFWTF-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-4-6-13-7-5-8-14(9-13)15-10-16(24-11-15)17-12(2)18(23)22(3)19(20)21-17/h5,7-12,17H,1-3H3,(H2,20,21)/t12-,17+/m1/s1.
What are the key properties of (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one has a molecular weight of 337.45 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 24867057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).