N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine

C19H16F6N4OS — CID 11476737

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCOCCc1sc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1C
InChIInChI=1S/C19H16F6N4OS/c1-10-15(4-6-30-2)31-16(27-10)14-3-5-26-17(29-14)28-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h3,5,7-9H,4,6H2,1-2H3,(H,26,28,29)
InChIKeyNWCGVVMCZUKUIP-UHFFFAOYSA-N
MW462.42 g/mol
LogP5.88
Rot. Bonds6

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine

N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine (PubChem CID 11476737) has the molecular formula C19H16F6N4OS and a molecular weight of 462.42 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine
PubChem CID11476737
Molecular FormulaC19H16F6N4OS
Molecular Weight462.42 g/mol
Exact Mass462.09
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCOCCc1sc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1C
InChIInChI=1S/C19H16F6N4OS/c1-10-15(4-6-30-2)31-16(27-10)14-3-5-26-17(29-14)28-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h3,5,7-9H,4,6H2,1-2H3,(H,26,28,29)
InChIKeyNWCGVVMCZUKUIP-UHFFFAOYSA-N
XLogP5.88
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine (CID 11476737) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine is COCCc1sc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)nc1C.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine?
The InChIKey is NWCGVVMCZUKUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4OS/c1-10-15(4-6-30-2)31-16(27-10)14-3-5-26-17(29-14)28-13-8-11(18(20,21)22)7-12(9-13)19(23,24)25/h3,5,7-9H,4,6H2,1-2H3,(H,26,28,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine has a molecular weight of 462.42 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 11476737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).