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

C22H21F6N5OS — CID 58974833

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)sc1CCN1CCOCC1
InChIInChI=1S/C22H21F6N5OS/c1-13-18(3-5-33-6-8-34-9-7-33)35-19(30-13)17-2-4-29-20(32-17)31-16-11-14(21(23,24)25)10-15(12-16)22(26,27)28/h2,4,10-12H,3,5-9H2,1H3,(H,29,31,32)
InChIKeyRSUGFWOFVCIULQ-UHFFFAOYSA-N
MW517.50 g/mol
LogP5.56
Rot. Bonds6

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

N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine (PubChem CID 58974833) has the molecular formula C22H21F6N5OS and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
PubChem CID58974833
Molecular FormulaC22H21F6N5OS
Molecular Weight517.50 g/mol
Exact Mass517.14
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCc1nc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)sc1CCN1CCOCC1
InChIInChI=1S/C22H21F6N5OS/c1-13-18(3-5-33-6-8-34-9-7-33)35-19(30-13)17-2-4-29-20(32-17)31-16-11-14(21(23,24)25)10-15(12-16)22(26,27)28/h2,4,10-12H,3,5-9H2,1H3,(H,29,31,32)
InChIKeyRSUGFWOFVCIULQ-UHFFFAOYSA-N
XLogP5.56
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine (CID 58974833) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine is Cc1nc(-c2ccnc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)sc1CCN1CCOCC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
The InChIKey is RSUGFWOFVCIULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6N5OS/c1-13-18(3-5-33-6-8-34-9-7-33)35-19(30-13)17-2-4-29-20(32-17)31-16-11-14(21(23,24)25)10-15(12-16)22(26,27)28/h2,4,10-12H,3,5-9H2,1H3,(H,29,31,32).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine has a molecular weight of 517.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 58974833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).