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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Related Compounds

(4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 9549298
N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
CID 7080336
8-ethyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328648
N-(3-((5-Iodo-4-((3-((2-thienylcarbonyl)amino)propyl)amino)-2-pyrimidinyl)amino)phenyl)-1-pyrrolidinecarboxamide
CID 10077147
N-(3-((5-Bromo-4-((3-(thiophene-2-carboxamido)propyl)amino)pyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide
CID 10347359
8-methyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328638
Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5328640
8-methyl-2-(phenylamino)-6-(thiophen-2-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328645
PfGSK3/PfPK6-IN-2
CID 165437253
N-[2-(3-pyridinyl)-4-pyrimidinyl]-2-thiophenecarboxamide
CID 1477562
5-ethyl-4-methyl-N-(3-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 4789493
N-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methylphenyl)thiophene-2-carboxamide
CID 6462583

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).