(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile

C19H17N5S — CID 58882163

IUPAC(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
SMILESCc1ccc(C2=CS/C(=C(/C#N)c3ccnc(NC4CC4)n3)N2)cc1
InChIInChI=1S/C19H17N5S/c1-12-2-4-13(5-3-12)17-11-25-18(23-17)15(10-20)16-8-9-21-19(24-16)22-14-6-7-14/h2-5,8-9,11,14,23H,6-7H2,1H3,(H,21,22,24)/b18-15-
InChIKeyQYLUYFYMHHKKKB-SDXDJHTJSA-N
MW347.45 g/mol
LogP3.89
Rot. Bonds4

About (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile

(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile (PubChem CID 58882163) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
PubChem CID58882163
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
SMILESCc1ccc(C2=CS/C(=C(/C#N)c3ccnc(NC4CC4)n3)N2)cc1
InChIInChI=1S/C19H17N5S/c1-12-2-4-13(5-3-12)17-11-25-18(23-17)15(10-20)16-8-9-21-19(24-16)22-14-6-7-14/h2-5,8-9,11,14,23H,6-7H2,1H3,(H,21,22,24)/b18-15-
InChIKeyQYLUYFYMHHKKKB-SDXDJHTJSA-N
XLogP3.89
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.89
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

(2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
CID 67068604
(2Z)-2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
CID 69311145
2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile
CID 69310019
(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
CID 24885021
4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
CID 87981733
(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 69311429
(2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 58882119
(2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 87779127
N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide
CID 52947701
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile
CID 69456155
2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 69310010
2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 69311126

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile (CID 58882163) is (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile is Cc1ccc(C2=CS/C(=C(/C#N)c3ccnc(NC4CC4)n3)N2)cc1.
What is the InChIKey of (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile?
The InChIKey is QYLUYFYMHHKKKB-SDXDJHTJSA-N. The full InChI is InChI=1S/C19H17N5S/c1-12-2-4-13(5-3-12)17-11-25-18(23-17)15(10-20)16-8-9-21-19(24-16)22-14-6-7-14/h2-5,8-9,11,14,23H,6-7H2,1H3,(H,21,22,24)/b18-15-.
What are the key properties of (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile?
(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile has a molecular weight of 347.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile is sourced from PubChem (CID 58882163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).