4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine

C19H20ClF3N4O3 — CID 89309534

IUPAC4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cc(N2CCC3(CC2)OCCO3)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C19H20ClF3N4O3/c1-28-15-10-12(27-6-4-18(5-7-27)29-8-9-30-18)2-3-14(15)25-17-24-11-13(16(20)26-17)19(21,22)23/h2-3,10-11H,4-9H2,1H3,(H,24,25,26)
InChIKeyJZIQHQQZTFSORJ-UHFFFAOYSA-N
MW444.84 g/mol
LogP4.24
Rot. Bonds4

About 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine

4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 89309534) has the molecular formula C19H20ClF3N4O3 and a molecular weight of 444.84 g/mol. Its IUPAC name is 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID89309534
Molecular FormulaC19H20ClF3N4O3
Molecular Weight444.84 g/mol
Exact Mass444.12
IUPAC Name4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCOc1cc(N2CCC3(CC2)OCCO3)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C19H20ClF3N4O3/c1-28-15-10-12(27-6-4-18(5-7-27)29-8-9-30-18)2-3-14(15)25-17-24-11-13(16(20)26-17)19(21,22)23/h2-3,10-11H,4-9H2,1H3,(H,24,25,26)
InChIKeyJZIQHQQZTFSORJ-UHFFFAOYSA-N
XLogP4.24
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 89309534) is 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine is COc1cc(N2CCC3(CC2)OCCO3)ccc1Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JZIQHQQZTFSORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O3/c1-28-15-10-12(27-6-4-18(5-7-27)29-8-9-30-18)2-3-14(15)25-17-24-11-13(16(20)26-17)19(21,22)23/h2-3,10-11H,4-9H2,1H3,(H,24,25,26).
What are the key properties of 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 444.84 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 89309534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).