N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine

C19H20F3N5S — CID 155982404

IUPACN'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccnc(NCCCCN)n1
InChIInChI=1S/C19H20F3N5S/c1-12-16(15-8-11-25-18(27-15)24-10-3-2-9-23)28-17(26-12)13-4-6-14(7-5-13)19(20,21)22/h4-8,11H,2-3,9-10,23H2,1H3,(H,24,25,27)
InChIKeyQPLXTTAYIZAFJC-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.75
Rot. Bonds7

About N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine

N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine (PubChem CID 155982404) has the molecular formula C19H20F3N5S and a molecular weight of 407.47 g/mol. Its IUPAC name is N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine
PubChem CID155982404
Molecular FormulaC19H20F3N5S
Molecular Weight407.47 g/mol
Exact Mass407.14
IUPAC NameN'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccnc(NCCCCN)n1
InChIInChI=1S/C19H20F3N5S/c1-12-16(15-8-11-25-18(27-15)24-10-3-2-9-23)28-17(26-12)13-4-6-14(7-5-13)19(20,21)22/h4-8,11H,2-3,9-10,23H2,1H3,(H,24,25,27)
InChIKeyQPLXTTAYIZAFJC-UHFFFAOYSA-N
XLogP4.75
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]pentanoic acid
CID 138805636
2-[[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid
CID 58742227
N'-[4-(trifluoromethyl)pyrimidin-2-yl]pentane-1,5-diamine
CID 107323566
5-fluoro-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58742235
N-(3,4-difluorophenyl)-4-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 10091163
N'-[5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-yl]propane-1,3-diamine
CID 117224198
4-methyl-N-pyrimidin-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 29368838
N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
CID 117224364
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2783006
4-methyl-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 155315773
4-[2-methyl-4-(trifluoromethyl)phenyl]-N-propylpyrimidin-2-amine
CID 102754134
4-[4-methyl-2-(6-methyl-3-pyridinyl)-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 141131257

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine?
The IUPAC name of N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine (CID 155982404) is N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine?
The canonical SMILES for N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1-c1ccnc(NCCCCN)n1.
What is the InChIKey of N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine?
The InChIKey is QPLXTTAYIZAFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5S/c1-12-16(15-8-11-25-18(27-15)24-10-3-2-9-23)28-17(26-12)13-4-6-14(7-5-13)19(20,21)22/h4-8,11H,2-3,9-10,23H2,1H3,(H,24,25,27).
What are the key properties of N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine?
N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine has a molecular weight of 407.47 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]butane-1,4-diamine is sourced from PubChem (CID 155982404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).