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

C21H22F3N5OS — CID 58974689

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ncc(CN4CCCCC4)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5OS/c1-30-16-10-14(21(22,23)24)9-15(11-16)27-20-25-6-5-18(28-20)19-26-12-17(31-19)13-29-7-3-2-4-8-29/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,25,27,28)
InChIKeyHNILQASFVCATLQ-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.36
Rot. Bonds6

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

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine (PubChem CID 58974689) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
PubChem CID58974689
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ncc(CN4CCCCC4)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5OS/c1-30-16-10-14(21(22,23)24)9-15(11-16)27-20-25-6-5-18(28-20)19-26-12-17(31-19)13-29-7-3-2-4-8-29/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,25,27,28)
InChIKeyHNILQASFVCATLQ-UHFFFAOYSA-N
XLogP5.36
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine (CID 58974689) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine is COc1cc(Nc2nccc(-c3ncc(CN4CCCCC4)s3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
The InChIKey is HNILQASFVCATLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-30-16-10-14(21(22,23)24)9-15(11-16)27-20-25-6-5-18(28-20)19-26-12-17(31-19)13-29-7-3-2-4-8-29/h5-6,9-12H,2-4,7-8,13H2,1H3,(H,25,27,28).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine has a molecular weight of 449.50 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 58974689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).