5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine

C14H16F3N5OS — CID 130474299

IUPAC5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine
SMILESCOc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N5OS/c1-6(2)10-8(24-9-5-20-13(19)22-11(9)18)4-7(14(15,16)17)12(21-10)23-3/h4-6H,1-3H3,(H4,18,19,20,22)
InChIKeyJWAMYJNSSIJUKT-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.34
Rot. Bonds4

About 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine

5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine (PubChem CID 130474299) has the molecular formula C14H16F3N5OS and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine
PubChem CID130474299
Molecular FormulaC14H16F3N5OS
Molecular Weight359.38 g/mol
Exact Mass359.10
IUPAC Name5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine
SMILESCOc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1C(F)(F)F
InChIInChI=1S/C14H16F3N5OS/c1-6(2)10-8(24-9-5-20-13(19)22-11(9)18)4-7(14(15,16)17)12(21-10)23-3/h4-6H,1-3H3,(H4,18,19,20,22)
InChIKeyJWAMYJNSSIJUKT-UHFFFAOYSA-N
XLogP3.34
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine (CID 130474299) is 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine is COc1nc(C(C)C)c(Sc2cnc(N)nc2N)cc1C(F)(F)F.
What is the InChIKey of 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine?
The InChIKey is JWAMYJNSSIJUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5OS/c1-6(2)10-8(24-9-5-20-13(19)22-11(9)18)4-7(14(15,16)17)12(21-10)23-3/h4-6H,1-3H3,(H4,18,19,20,22).
What are the key properties of 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine?
5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine has a molecular weight of 359.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-methoxy-2-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 130474299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).