3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C29H33N5OS — CID 59388859

IUPAC3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCCCN(CCC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1)c1ccccc1
InChIInChI=1S/C29H33N5OS/c1-4-5-15-34(24-12-7-6-8-13-24)16-14-25-27(35)33(3)28(31)32-29(25,2)26-18-23(20-36-26)22-11-9-10-21(17-22)19-30/h6-13,17-18,20,25H,4-5,14-16H2,1-3H3,(H2,31,32)/t25?,29-/m0/s1
InChIKeyZKNADQDPAHZCFY-QFCCLOIZSA-N
MW499.68 g/mol
LogP5.60
Rot. Bonds9

About 3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59388859) has the molecular formula C29H33N5OS and a molecular weight of 499.68 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59388859
Molecular FormulaC29H33N5OS
Molecular Weight499.68 g/mol
Exact Mass499.24
IUPAC Name3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCCCCN(CCC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1)c1ccccc1
InChIInChI=1S/C29H33N5OS/c1-4-5-15-34(24-12-7-6-8-13-24)16-14-25-27(35)33(3)28(31)32-29(25,2)26-18-23(20-36-26)22-11-9-10-21(17-22)19-30/h6-13,17-18,20,25H,4-5,14-16H2,1-3H3,(H2,31,32)/t25?,29-/m0/s1
InChIKeyZKNADQDPAHZCFY-QFCCLOIZSA-N
XLogP5.60
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 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) is 3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CCCCN(CCC1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2cccc(C#N)c2)cs1)c1ccccc1.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is ZKNADQDPAHZCFY-QFCCLOIZSA-N. The full InChI is InChI=1S/C29H33N5OS/c1-4-5-15-34(24-12-7-6-8-13-24)16-14-25-27(35)33(3)28(31)32-29(25,2)26-18-23(20-36-26)22-11-9-10-21(17-22)19-30/h6-13,17-18,20,25H,4-5,14-16H2,1-3H3,(H2,31,32)/t25?,29-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 499.68 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59388859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).