(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile

C16H22N6S — CID 24885203

IUPAC(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile
SMILESCC(C)(C)C1=CS/C(=C(/C#N)c2ccnc(NCCCN)n2)N1
InChIInChI=1S/C16H22N6S/c1-16(2,3)13-10-23-14(22-13)11(9-18)12-5-8-20-15(21-12)19-7-4-6-17/h5,8,10,22H,4,6-7,17H2,1-3H3,(H,19,20,21)/b14-11-
InChIKeySVKFLQIIUMIACQ-KAMYIIQDSA-N
MW330.46 g/mol
LogP2.65
Rot. Bonds5

About (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile

(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile (PubChem CID 24885203) has the molecular formula C16H22N6S and a molecular weight of 330.46 g/mol. Its IUPAC name is (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile
PubChem CID24885203
Molecular FormulaC16H22N6S
Molecular Weight330.46 g/mol
Exact Mass330.16
IUPAC Name(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile
SMILESCC(C)(C)C1=CS/C(=C(/C#N)c2ccnc(NCCCN)n2)N1
InChIInChI=1S/C16H22N6S/c1-16(2,3)13-10-23-14(22-13)11(9-18)12-5-8-20-15(21-12)19-7-4-6-17/h5,8,10,22H,4,6-7,17H2,1-3H3,(H,19,20,21)/b14-11-
InChIKeySVKFLQIIUMIACQ-KAMYIIQDSA-N
XLogP2.65
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile
CID 69310019
N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide
CID 52947701
4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
CID 87981733
2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 69310010
(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
CID 24885021
6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 58882081
(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-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 69313795
(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-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 58882178
2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 69311126
2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile
CID 69314025

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile?
The IUPAC name of (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile (CID 24885203) is (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile is CC(C)(C)C1=CS/C(=C(/C#N)c2ccnc(NCCCN)n2)N1.
What is the InChIKey of (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile?
The InChIKey is SVKFLQIIUMIACQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H22N6S/c1-16(2,3)13-10-23-14(22-13)11(9-18)12-5-8-20-15(21-12)19-7-4-6-17/h5,8,10,22H,4,6-7,17H2,1-3H3,(H,19,20,21)/b14-11-.
What are the key properties of (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile?
(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile has a molecular weight of 330.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile is sourced from PubChem (CID 24885203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).