(2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile

C19H20N6 — CID 58955207

IUPAC(2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile
SMILESCCN1/C(=C(\C#N)c2nc(NC3CC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C19H20N6/c1-3-25-16-7-5-4-6-15(16)23-18(25)14(10-20)17-12(2)11-21-19(24-17)22-13-8-9-13/h4-7,11,13,23H,3,8-9H2,1-2H3,(H,21,22,24)/b18-14+
InChIKeyAHRYUGTWZQRLRB-NBVRZTHBSA-N
MW332.41 g/mol
LogP3.50
Rot. Bonds4

About (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile

(2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile (PubChem CID 58955207) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile
PubChem CID58955207
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name(2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile
SMILESCCN1/C(=C(\C#N)c2nc(NC3CC3)ncc2C)Nc2ccccc21
InChIInChI=1S/C19H20N6/c1-3-25-16-7-5-4-6-15(16)23-18(25)14(10-20)17-12(2)11-21-19(24-17)22-13-8-9-13/h4-7,11,13,23H,3,8-9H2,1-2H3,(H,21,22,24)/b18-14+
InChIKeyAHRYUGTWZQRLRB-NBVRZTHBSA-N
XLogP3.50
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]-5-methylpyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 58955229
(1R,5R,7R)-N-[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 11373493
tert-butyl (4S)-4-[[4-[(Z)-cyano-(3-ethyl-1H-benzimidazol-2-ylidene)methyl]pyrimidin-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 58955232
N-(1-methylpiperidin-4-yl)-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaen-10-amine
CID 135998069
4-[[4-[(1-benzylpiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]amino]cyclohexan-1-ol
CID 117089717
(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
CID 58882163
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile
CID 69456155
2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile
CID 23381132
N-(1-ethylpiperidin-4-yl)-5-methylpyrimidin-2-amine
CID 63208182
2-[2-(cyclohexylamino)-5-methylpyrimidin-4-yl]acetonitrile;pyridine
CID 68696826
N,4-dicyclopropyl-5-methylpyrimidin-2-amine
CID 64919141
(2Z)-2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
CID 69311145

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile?
The IUPAC name of (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile (CID 58955207) is (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile.
What is the SMILES notation for (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile?
The canonical SMILES for (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile is CCN1/C(=C(\C#N)c2nc(NC3CC3)ncc2C)Nc2ccccc21.
What is the InChIKey of (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile?
The InChIKey is AHRYUGTWZQRLRB-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H20N6/c1-3-25-16-7-5-4-6-15(16)23-18(25)14(10-20)17-12(2)11-21-19(24-17)22-13-8-9-13/h4-7,11,13,23H,3,8-9H2,1-2H3,(H,21,22,24)/b18-14+.
What are the key properties of (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile?
(2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-2-(3-ethyl-1H-benzimidazol-2-ylidene)acetonitrile is sourced from PubChem (CID 58955207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).