N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide

C17H20F3N7S — CID 130419644

IUPACN-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide
SMILESCc1nc(C(C)(C)/N=C/N=C/N)sc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C17H20F3N7S/c1-9-13(28-14(25-9)16(2,3)24-8-22-7-21)27-15-23-6-11(17(18,19)20)12(26-15)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H2,21,22,24)(H,23,26,27)
InChIKeyVHXKXJRHSCYXAZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.13
Rot. Bonds6

About N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide

N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide (PubChem CID 130419644) has the molecular formula C17H20F3N7S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide
PubChem CID130419644
Molecular FormulaC17H20F3N7S
Molecular Weight411.46 g/mol
Exact Mass411.15
IUPAC NameN-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide
SMILESCc1nc(C(C)(C)/N=C/N=C/N)sc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C17H20F3N7S/c1-9-13(28-14(25-9)16(2,3)24-8-22-7-21)27-15-23-6-11(17(18,19)20)12(26-15)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H2,21,22,24)(H,23,26,27)
InChIKeyVHXKXJRHSCYXAZ-UHFFFAOYSA-N
XLogP4.13
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
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-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide?
The IUPAC name of N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide (CID 130419644) is N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide?
The canonical SMILES for N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide is Cc1nc(C(C)(C)/N=C/N=C/N)sc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide?
The InChIKey is VHXKXJRHSCYXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N7S/c1-9-13(28-14(25-9)16(2,3)24-8-22-7-21)27-15-23-6-11(17(18,19)20)12(26-15)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H2,21,22,24)(H,23,26,27).
What are the key properties of N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide?
N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide has a molecular weight of 411.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazol-2-yl]propan-2-yl]methanimidamide is sourced from PubChem (CID 130419644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).