5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C18H23F3N4O2 — CID 11660966

IUPAC5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NCC(F)(F)F)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C18H23F3N4O2/c1-10(2)13-7-15(27-4)14(26-3)6-11(13)5-12-8-23-17(25-16(12)22)24-9-18(19,20)21/h6-8,10H,5,9H2,1-4H3,(H3,22,23,24,25)
InChIKeySMOCHEVFJLEVGL-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.76
Rot. Bonds7

About 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 11660966) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID11660966
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(Cc2cnc(NCC(F)(F)F)nc2N)c(C(C)C)cc1OC
InChIInChI=1S/C18H23F3N4O2/c1-10(2)13-7-15(27-4)14(26-3)6-11(13)5-12-8-23-17(25-16(12)22)24-9-18(19,20)21/h6-8,10H,5,9H2,1-4H3,(H3,22,23,24,25)
InChIKeySMOCHEVFJLEVGL-UHFFFAOYSA-N
XLogP3.76
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 11660966) is 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is COc1cc(Cc2cnc(NCC(F)(F)F)nc2N)c(C(C)C)cc1OC.
What is the InChIKey of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is SMOCHEVFJLEVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c1-10(2)13-7-15(27-4)14(26-3)6-11(13)5-12-8-23-17(25-16(12)22)24-9-18(19,20)21/h6-8,10H,5,9H2,1-4H3,(H3,22,23,24,25).
What are the key properties of 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 384.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11660966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).