N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide

C23H28N6OS — CID 135370555

IUPACN'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(/N=C(\N)N2CCOCC2)n1
InChIInChI=1S/C23H28N6OS/c1-15-19(31-20(26-15)16-5-7-17(8-6-16)23(2,3)4)18-9-10-25-22(27-18)28-21(24)29-11-13-30-14-12-29/h5-10H,11-14H2,1-4H3,(H2,24,25,27,28)
InChIKeyAHKGYGQVIPVUSW-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.15
Rot. Bonds3

About N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide

N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide (PubChem CID 135370555) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide
PubChem CID135370555
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC NameN'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(/N=C(\N)N2CCOCC2)n1
InChIInChI=1S/C23H28N6OS/c1-15-19(31-20(26-15)16-5-7-17(8-6-16)23(2,3)4)18-9-10-25-22(27-18)28-21(24)29-11-13-30-14-12-29/h5-10H,11-14H2,1-4H3,(H2,24,25,27,28)
InChIKeyAHKGYGQVIPVUSW-UHFFFAOYSA-N
XLogP4.15
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide?
The IUPAC name of N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide (CID 135370555) is N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(/N=C(\N)N2CCOCC2)n1.
What is the InChIKey of N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide?
The InChIKey is AHKGYGQVIPVUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-15-19(31-20(26-15)16-5-7-17(8-6-16)23(2,3)4)18-9-10-25-22(27-18)28-21(24)29-11-13-30-14-12-29/h5-10H,11-14H2,1-4H3,(H2,24,25,27,28).
What are the key properties of N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide?
N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide has a molecular weight of 436.59 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide is sourced from PubChem (CID 135370555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).