N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide

C18H20N6O — CID 11348280

IUPACN-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)ncn2-c1cc(NC(C)(C)C)ncn1
InChIInChI=1S/C18H20N6O/c1-5-17(25)22-12-6-7-14-13(8-12)21-11-24(14)16-9-15(19-10-20-16)23-18(2,3)4/h5-11H,1H2,2-4H3,(H,22,25)(H,19,20,23)
InChIKeyGAAAFIJWQSHFTJ-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.15
Rot. Bonds4

About N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide

N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 11348280) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
PubChem CID11348280
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC NameN-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)ncn2-c1cc(NC(C)(C)C)ncn1
InChIInChI=1S/C18H20N6O/c1-5-17(25)22-12-6-7-14-13(8-12)21-11-24(14)16-9-15(19-10-20-16)23-18(2,3)4/h5-11H,1H2,2-4H3,(H,22,25)(H,19,20,23)
InChIKeyGAAAFIJWQSHFTJ-UHFFFAOYSA-N
XLogP3.15
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(6-ethylpyrazin-2-yl)benzimidazol-5-yl]prop-2-enamide
CID 58217133
N-[3-[6-(2-methylpropyl)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 58217134
N-[3-[5-(hydroxymethyl)benzimidazol-1-yl]phenyl]prop-2-enamide
CID 141389788
N-[3-(3-methoxyphenyl)benzimidazol-5-yl]prop-2-enamide
CID 11437815
N-[3-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 59783930
N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 135369267
N-[3-[6-(3-methoxyanilino)pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 59783946
N-[3-[6-[[(2S)-butan-2-yl]amino]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide
CID 11416423
2,2-dimethyl-N-[1-[6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzimidazol-5-yl]propanamide
CID 10476898
1-[6-[5-[[(2E,4Z)-5-(methylideneamino)hexa-2,4-dien-2-yl]amino]benzimidazol-1-yl]-3-pyridinyl]ethanone
CID 168992031
N-[4-(diethylamino)quinazolin-7-yl]prop-2-enamide
CID 155581978
1-[6-(tert-butylamino)pyrazin-2-yl]benzimidazol-5-amine
CID 59783942

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide (CID 11348280) is N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)ncn2-c1cc(NC(C)(C)C)ncn1.
What is the InChIKey of N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide?
The InChIKey is GAAAFIJWQSHFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-5-17(25)22-12-6-7-14-13(8-12)21-11-24(14)16-9-15(19-10-20-16)23-18(2,3)4/h5-11H,1H2,2-4H3,(H,22,25)(H,19,20,23).
What are the key properties of N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide?
N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 336.40 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(tert-butylamino)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 11348280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).