4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine

C22H28N6S — CID 67563201

IUPAC4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
SMILESCc1cnc(NCCCN2CCCC2)nc1/C(N)=C1/NC(c2ccccc2)=CS1
InChIInChI=1S/C22H28N6S/c1-16-14-25-22(24-10-7-13-28-11-5-6-12-28)27-20(16)19(23)21-26-18(15-29-21)17-8-3-2-4-9-17/h2-4,8-9,14-15,26H,5-7,10-13,23H2,1H3,(H,24,25,27)/b21-19+
InChIKeyOFFHRNUQRUWRIL-XUTLUUPISA-N
MW408.58 g/mol
LogP3.60
Rot. Bonds7

About 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine

4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine (PubChem CID 67563201) has the molecular formula C22H28N6S and a molecular weight of 408.58 g/mol. Its IUPAC name is 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
PubChem CID67563201
Molecular FormulaC22H28N6S
Molecular Weight408.58 g/mol
Exact Mass408.21
IUPAC Name4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine
SMILESCc1cnc(NCCCN2CCCC2)nc1/C(N)=C1/NC(c2ccccc2)=CS1
InChIInChI=1S/C22H28N6S/c1-16-14-25-22(24-10-7-13-28-11-5-6-12-28)27-20(16)19(23)21-26-18(15-29-21)17-8-3-2-4-9-17/h2-4,8-9,14-15,26H,5-7,10-13,23H2,1H3,(H,24,25,27)/b21-19+
InChIKeyOFFHRNUQRUWRIL-XUTLUUPISA-N
XLogP3.60
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine?
The IUPAC name of 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine (CID 67563201) is 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine is Cc1cnc(NCCCN2CCCC2)nc1/C(N)=C1/NC(c2ccccc2)=CS1.
What is the InChIKey of 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine?
The InChIKey is OFFHRNUQRUWRIL-XUTLUUPISA-N. The full InChI is InChI=1S/C22H28N6S/c1-16-14-25-22(24-10-7-13-28-11-5-6-12-28)27-20(16)19(23)21-26-18(15-29-21)17-8-3-2-4-9-17/h2-4,8-9,14-15,26H,5-7,10-13,23H2,1H3,(H,24,25,27)/b21-19+.
What are the key properties of 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine?
4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine has a molecular weight of 408.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 67563201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).