5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine

C29H34ClF3N8O3S — CID 161418962

IUPAC5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine
SMILESCOc1nc(C(C)C)c(Oc2cnc(C)nc2N)cc1Cl.COc1nc(C(C)C)c(Sc2cnc(C)nc2N)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N4OS.C14H17ClN4O2/c1-7(2)12-10(24-11-6-20-8(3)21-13(11)19)5-9(15(16,17)18)14(22-12)23-4;1-7(2)12-10(5-9(15)14(19-12)20-4)21-11-6-17-8(3)18-13(11)16/h5-7H,1-4H3,(H2,19,20,21);5-7H,1-4H3,(H2,16,17,18)
InChIKeyVWLUJCPARJHDNQ-UHFFFAOYSA-N
MW667.16 g/mol
LogP7.40
Rot. Bonds8

About 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine

5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine (PubChem CID 161418962) has the molecular formula C29H34ClF3N8O3S and a molecular weight of 667.16 g/mol. Its IUPAC name is 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine
PubChem CID161418962
Molecular FormulaC29H34ClF3N8O3S
Molecular Weight667.16 g/mol
Exact Mass666.21
IUPAC Name5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine
SMILESCOc1nc(C(C)C)c(Oc2cnc(C)nc2N)cc1Cl.COc1nc(C(C)C)c(Sc2cnc(C)nc2N)cc1C(F)(F)F
InChIInChI=1S/C15H17F3N4OS.C14H17ClN4O2/c1-7(2)12-10(24-11-6-20-8(3)21-13(11)19)5-9(15(16,17)18)14(22-12)23-4;1-7(2)12-10(5-9(15)14(19-12)20-4)21-11-6-17-8(3)18-13(11)16/h5-7H,1-4H3,(H2,19,20,21);5-7H,1-4H3,(H2,16,17,18)
InChIKeyVWLUJCPARJHDNQ-UHFFFAOYSA-N
XLogP7.40
TPSA157.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.16
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine (CID 161418962) is 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine is COc1nc(C(C)C)c(Oc2cnc(C)nc2N)cc1Cl.COc1nc(C(C)C)c(Sc2cnc(C)nc2N)cc1C(F)(F)F.
What is the InChIKey of 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine?
The InChIKey is VWLUJCPARJHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS.C14H17ClN4O2/c1-7(2)12-10(24-11-6-20-8(3)21-13(11)19)5-9(15(16,17)18)14(22-12)23-4;1-7(2)12-10(5-9(15)14(19-12)20-4)21-11-6-17-8(3)18-13(11)16/h5-7H,1-4H3,(H2,19,20,21);5-7H,1-4H3,(H2,16,17,18).
What are the key properties of 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine?
5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine has a molecular weight of 667.16 g/mol, XLogP of 7.40, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-6-methoxy-2-propan-2-yl-3-pyridinyl)oxy]-2-methylpyrimidin-4-amine;5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 161418962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).