N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine

C20H21F3N6OS — CID 58974789

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ncc(CN4CCNCC4)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6OS/c1-30-15-9-13(20(21,22)23)8-14(10-15)27-19-25-3-2-17(28-19)18-26-11-16(31-18)12-29-6-4-24-5-7-29/h2-3,8-11,24H,4-7,12H2,1H3,(H,25,27,28)
InChIKeyCPVYWYWMRQXZOG-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.78
Rot. Bonds6

About N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine (PubChem CID 58974789) has the molecular formula C20H21F3N6OS and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
PubChem CID58974789
Molecular FormulaC20H21F3N6OS
Molecular Weight450.49 g/mol
Exact Mass450.14
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ncc(CN4CCNCC4)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H21F3N6OS/c1-30-15-9-13(20(21,22)23)8-14(10-15)27-19-25-3-2-17(28-19)18-26-11-16(31-18)12-29-6-4-24-5-7-29/h2-3,8-11,24H,4-7,12H2,1H3,(H,25,27,28)
InChIKeyCPVYWYWMRQXZOG-UHFFFAOYSA-N
XLogP3.78
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine (CID 58974789) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine is COc1cc(Nc2nccc(-c3ncc(CN4CCNCC4)s3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
The InChIKey is CPVYWYWMRQXZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6OS/c1-30-15-9-13(20(21,22)23)8-14(10-15)27-19-25-3-2-17(28-19)18-26-11-16(31-18)12-29-6-4-24-5-7-29/h2-3,8-11,24H,4-7,12H2,1H3,(H,25,27,28).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine has a molecular weight of 450.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperazin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 58974789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).