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

C17H19N3OS — CID 67584571

IUPAC(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
SMILESCc1cccc(-c2csc([C@H]3N=C(N)N(C)C(=O)[C@@H]3C)c2)c1
InChIInChI=1S/C17H19N3OS/c1-10-5-4-6-12(7-10)13-8-14(22-9-13)15-11(2)16(21)20(3)17(18)19-15/h4-9,11,15H,1-3H3,(H2,18,19)/t11-,15+/m1/s1
InChIKeyIQNHCTYJCMKEKE-ABAIWWIYSA-N
MW313.43 g/mol
LogP3.19
Rot. Bonds2

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

(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (PubChem CID 67584571) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.

Molecular Properties

Compound Name(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
PubChem CID67584571
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
SMILESCc1cccc(-c2csc([C@H]3N=C(N)N(C)C(=O)[C@@H]3C)c2)c1
InChIInChI=1S/C17H19N3OS/c1-10-5-4-6-12(7-10)13-8-14(22-9-13)15-11(2)16(21)20(3)17(18)19-15/h4-9,11,15H,1-3H3,(H2,18,19)/t11-,15+/m1/s1
InChIKeyIQNHCTYJCMKEKE-ABAIWWIYSA-N
XLogP3.19
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-prop-1-ynylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one
CID 24867057
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
(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one
CID 89248139
3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387459
3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 15948605
(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one
CID 89247993
3-(3-methylphenyl)thiophene
CID 4130346
2-methyl-5-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 134480287
ethane;3-(3-methylphenyl)thiophene
CID 143181540
3-[5-[2-amino-5-(4-tert-butylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 145461808

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The IUPAC name of (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one (CID 67584571) is (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one.
What is the SMILES notation for (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The canonical SMILES for (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is 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-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
The InChIKey is IQNHCTYJCMKEKE-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-10-5-4-6-12(7-10)13-8-14(22-9-13)15-11(2)16(21)20(3)17(18)19-15/h4-9,11,15H,1-3H3,(H2,18,19)/t11-,15+/m1/s1.
What are the key properties of (4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one?
(4S,5R)-2-amino-1,5-dimethyl-4-[4-(3-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one has a molecular weight of 313.43 g/mol, XLogP of 3.19, 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-methylphenyl)thiophen-2-yl]-4,5-dihydropyrimidin-6-one is sourced from PubChem (CID 67584571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).