N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide

C19H18N4OS — CID 25354220

IUPACN-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide
SMILESC=CCN(Cc1cccs1)C(=O)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C19H18N4OS/c1-2-11-23(14-17-8-4-12-25-17)18(24)15-6-3-7-16(13-15)22-19-20-9-5-10-21-19/h2-10,12-13H,1,11,14H2,(H,20,21,22)
InChIKeyTXTFXHGDHBLDKA-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.11
Rot. Bonds7

About N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide

N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 25354220) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide
PubChem CID25354220
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC NameN-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide
SMILESC=CCN(Cc1cccs1)C(=O)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C19H18N4OS/c1-2-11-23(14-17-8-4-12-25-17)18(24)15-6-3-7-16(13-15)22-19-20-9-5-10-21-19/h2-10,12-13H,1,11,14H2,(H,20,21,22)
InChIKeyTXTFXHGDHBLDKA-UHFFFAOYSA-N
XLogP4.11
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide (CID 25354220) is N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide is C=CCN(Cc1cccs1)C(=O)c1cccc(Nc2ncccn2)c1.
What is the InChIKey of N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is TXTFXHGDHBLDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-2-11-23(14-17-8-4-12-25-17)18(24)15-6-3-7-16(13-15)22-19-20-9-5-10-21-19/h2-10,12-13H,1,11,14H2,(H,20,21,22).
What are the key properties of N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide?
N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 350.45 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-3-(pyrimidin-2-ylamino)-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 25354220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).