N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

C20H18Cl2F3N5S — CID 131999345

IUPACN-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESC[C@@H]1CCCN1Cc1sc(Nc2cc(Cl)ncn2)nc1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18Cl2F3N5S/c1-11-3-2-4-30(11)9-15-18(12-5-13(20(23,24)25)7-14(21)6-12)29-19(31-15)28-17-8-16(22)26-10-27-17/h5-8,10-11H,2-4,9H2,1H3,(H,26,27,28,29)/t11-/m1/s1
InChIKeyHMPAYIZNOLOYIC-LLVKDONJSA-N
MW488.37 g/mol
LogP6.65
Rot. Bonds5

About N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine

N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 131999345) has the molecular formula C20H18Cl2F3N5S and a molecular weight of 488.37 g/mol. Its IUPAC name is N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
PubChem CID131999345
Molecular FormulaC20H18Cl2F3N5S
Molecular Weight488.37 g/mol
Exact Mass487.06
IUPAC NameN-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
SMILESC[C@@H]1CCCN1Cc1sc(Nc2cc(Cl)ncn2)nc1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18Cl2F3N5S/c1-11-3-2-4-30(11)9-15-18(12-5-13(20(23,24)25)7-14(21)6-12)29-19(31-15)28-17-8-16(22)26-10-27-17/h5-8,10-11H,2-4,9H2,1H3,(H,26,27,28,29)/t11-/m1/s1
InChIKeyHMPAYIZNOLOYIC-LLVKDONJSA-N
XLogP6.65
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine (CID 131999345) is N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is C[C@@H]1CCCN1Cc1sc(Nc2cc(Cl)ncn2)nc1-c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is HMPAYIZNOLOYIC-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18Cl2F3N5S/c1-11-3-2-4-30(11)9-15-18(12-5-13(20(23,24)25)7-14(21)6-12)29-19(31-15)28-17-8-16(22)26-10-27-17/h5-8,10-11H,2-4,9H2,1H3,(H,26,27,28,29)/t11-/m1/s1.
What are the key properties of N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine?
N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 488.37 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloropyrimidin-4-yl)-4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 131999345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).