(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one

C26H30N4OS — CID 89248139

IUPAC(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one
SMILESCc1cccc(CCCC2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(N)c3)cs2)c1
InChIInChI=1S/C26H30N4OS/c1-17-7-4-8-18(13-17)9-5-12-22-24(31)30(3)25(28)29-26(22,2)23-15-20(16-32-23)19-10-6-11-21(27)14-19/h4,6-8,10-11,13-16,22H,5,9,12,27H2,1-3H3,(H2,28,29)/t22?,26-/m0/s1
InChIKeyUUNQNVZBVVFCHZ-XGCAABAXSA-N
MW446.62 g/mol
LogP4.95
Rot. Bonds6

About (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one

(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one (PubChem CID 89248139) has the molecular formula C26H30N4OS and a molecular weight of 446.62 g/mol. Its IUPAC name is (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one
PubChem CID89248139
Molecular FormulaC26H30N4OS
Molecular Weight446.62 g/mol
Exact Mass446.21
IUPAC Name(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one
SMILESCc1cccc(CCCC2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(N)c3)cs2)c1
InChIInChI=1S/C26H30N4OS/c1-17-7-4-8-18(13-17)9-5-12-22-24(31)30(3)25(28)29-26(22,2)23-15-20(16-32-23)19-10-6-11-21(27)14-19/h4,6-8,10-11,13-16,22H,5,9,12,27H2,1-3H3,(H2,28,29)/t22?,26-/m0/s1
InChIKeyUUNQNVZBVVFCHZ-XGCAABAXSA-N
XLogP4.95
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388907
(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-phenylsulfanyl-5H-pyrimidin-4-one
CID 89247993
(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 59262309
3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388859
(5S,6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-one
CID 89015216
CID 89247738
CID 89247738
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-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2,2,2-trifluoroethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89115769
(6S)-2-amino-5-ethyl-6-[4-(5-methoxy-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 89116021
(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(4-pyridin-4-ylthiophen-2-yl)-5H-pyrimidin-4-one
CID 59389064
3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 145461530

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one (CID 89248139) is (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one is Cc1cccc(CCCC2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(N)c3)cs2)c1.
What is the InChIKey of (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one?
The InChIKey is UUNQNVZBVVFCHZ-XGCAABAXSA-N. The full InChI is InChI=1S/C26H30N4OS/c1-17-7-4-8-18(13-17)9-5-12-22-24(31)30(3)25(28)29-26(22,2)23-15-20(16-32-23)19-10-6-11-21(27)14-19/h4,6-8,10-11,13-16,22H,5,9,12,27H2,1-3H3,(H2,28,29)/t22?,26-/m0/s1.
What are the key properties of (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one?
(6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one has a molecular weight of 446.62 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[4-(3-aminophenyl)thiophen-2-yl]-3,6-dimethyl-5-[3-(3-methylphenyl)propyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 89248139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).