2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile

C20H22N6OS — CID 58688483

IUPAC2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile
SMILESCOCCNc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccccc2C#N)n1
InChIInChI=1S/C20H22N6OS/c1-13(2)24-20-23-12-18(28-20)17-10-16(15-7-5-4-6-14(15)11-21)25-19(26-17)22-8-9-27-3/h4-7,10,12-13H,8-9H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyFQRUKCFPQIVAHH-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.02
Rot. Bonds8

About 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile

2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 58688483) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile
PubChem CID58688483
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile
SMILESCOCCNc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccccc2C#N)n1
InChIInChI=1S/C20H22N6OS/c1-13(2)24-20-23-12-18(28-20)17-10-16(15-7-5-4-6-14(15)11-21)25-19(26-17)22-8-9-27-3/h4-7,10,12-13H,8-9H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyFQRUKCFPQIVAHH-UHFFFAOYSA-N
XLogP4.02
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile (CID 58688483) is 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile is COCCNc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccccc2C#N)n1.
What is the InChIKey of 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is FQRUKCFPQIVAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-13(2)24-20-23-12-18(28-20)17-10-16(15-7-5-4-6-14(15)11-21)25-19(26-17)22-8-9-27-3/h4-7,10,12-13H,8-9H2,1-3H3,(H,23,24)(H,22,25,26).
What are the key properties of 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile?
2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 394.50 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyethylamino)-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 58688483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).