(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C24H29N5OS — CID 89248095

IUPAC(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cc(C3C=NC=NC3)cs2)N=C1N
InChIInChI=1S/C24H29N5OS/c1-23(2,3)18-8-6-15(7-9-18)20-21(30)29(5)22(25)28-24(20,4)19-10-16(13-31-19)17-11-26-14-27-12-17/h6-11,13-14,17,20H,12H2,1-5H3,(H2,25,28)/t17?,20-,24-/m1/s1
InChIKeyWUIKTFHBAXTMHA-GXQNRAESSA-N
MW435.60 g/mol
LogP4.03
Rot. Bonds3

About (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 89248095) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID89248095
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cc(C3C=NC=NC3)cs2)N=C1N
InChIInChI=1S/C24H29N5OS/c1-23(2,3)18-8-6-15(7-9-18)20-21(30)29(5)22(25)28-24(20,4)19-10-16(13-31-19)17-11-26-14-27-12-17/h6-11,13-14,17,20H,12H2,1-5H3,(H2,25,28)/t17?,20-,24-/m1/s1
InChIKeyWUIKTFHBAXTMHA-GXQNRAESSA-N
XLogP4.03
TPSA83.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3,4-dihydropyridin-3-yl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 89248257
5-[(4S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile
CID 59387587
(6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-5H-pyrimidin-4-one
CID 59387319
(5S,6S)-2-amino-6-(4-aminothiophen-2-yl)-5-(4-cyclopropylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 89248104
(6S)-2-amino-6-(5-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 145462313
CID 89248015
CID 89248015
(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-hydroxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 145460959
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 70304475
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-phenyl-5H-pyrimidin-4-one
CID 59387380
5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 70129656
(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-6-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
CID 161220481
3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89004968

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 89248095) is (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cc(C3C=NC=NC3)cs2)N=C1N.
What is the InChIKey of (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is WUIKTFHBAXTMHA-GXQNRAESSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-23(2,3)18-8-6-15(7-9-18)20-21(30)29(5)22(25)28-24(20,4)19-10-16(13-31-19)17-11-26-14-27-12-17/h6-11,13-14,17,20H,12H2,1-5H3,(H2,25,28)/t17?,20-,24-/m1/s1.
What are the key properties of (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 435.60 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-2-amino-5-(4-tert-butylphenyl)-6-[4-(4,5-dihydropyrimidin-5-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 89248095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).