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

C24H24N6S — CID 135370552

IUPACN'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(/N=C(\N)c2cccnc2)n1
InChIInChI=1S/C24H24N6S/c1-15-20(31-22(28-15)16-7-9-18(10-8-16)24(2,3)4)19-11-13-27-23(29-19)30-21(25)17-6-5-12-26-14-17/h5-14H,1-4H3,(H2,25,27,29,30)
InChIKeyMFVOQTPIJKGOKB-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.31
Rot. Bonds4

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

N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide (PubChem CID 135370552) has the molecular formula C24H24N6S and a molecular weight of 428.57 g/mol. Its IUPAC name is N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide
PubChem CID135370552
Molecular FormulaC24H24N6S
Molecular Weight428.57 g/mol
Exact Mass428.18
IUPAC NameN'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(/N=C(\N)c2cccnc2)n1
InChIInChI=1S/C24H24N6S/c1-15-20(31-22(28-15)16-7-9-18(10-8-16)24(2,3)4)19-11-13-27-23(29-19)30-21(25)17-6-5-12-26-14-17/h5-14H,1-4H3,(H2,25,27,29,30)
InChIKeyMFVOQTPIJKGOKB-UHFFFAOYSA-N
XLogP5.31
TPSA89.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.31
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]pyridine-3-carboximidamide?
The IUPAC name of N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide (CID 135370552) is N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccnc(/N=C(\N)c2cccnc2)n1.
What is the InChIKey of N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide?
The InChIKey is MFVOQTPIJKGOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6S/c1-15-20(31-22(28-15)16-7-9-18(10-8-16)24(2,3)4)19-11-13-27-23(29-19)30-21(25)17-6-5-12-26-14-17/h5-14H,1-4H3,(H2,25,27,29,30).
What are the key properties of N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide?
N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]pyridine-3-carboximidamide has a molecular weight of 428.57 g/mol, XLogP of 5.31, 4 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]pyridine-3-carboximidamide is sourced from PubChem (CID 135370552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).