2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate

C20H18F3N5O3 — CID 175094135

IUPAC2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate
SMILESCc1cc(-c2c(OCCOC(N)=O)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C20H18F3N5O3/c1-10-8-12(9-14(26-10)17(22)23)15-16(11-2-4-13(21)5-3-11)27-19(24)28-18(15)30-6-7-31-20(25)29/h2-5,8-9,17H,6-7H2,1H3,(H2,25,29)(H2,24,27,28)
InChIKeyWVAXPCNCJWQGKK-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.65
Rot. Bonds7

About 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate

2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate (PubChem CID 175094135) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate.

Molecular Properties

Compound Name2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate
PubChem CID175094135
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate
SMILESCc1cc(-c2c(OCCOC(N)=O)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C20H18F3N5O3/c1-10-8-12(9-14(26-10)17(22)23)15-16(11-2-4-13(21)5-3-11)27-19(24)28-18(15)30-6-7-31-20(25)29/h2-5,8-9,17H,6-7H2,1H3,(H2,25,29)(H2,24,27,28)
InChIKeyWVAXPCNCJWQGKK-UHFFFAOYSA-N
XLogP3.65
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate?
The IUPAC name of 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate (CID 175094135) is 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate.
What is the SMILES notation for 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate?
The canonical SMILES for 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate is Cc1cc(-c2c(OCCOC(N)=O)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate?
The InChIKey is WVAXPCNCJWQGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-10-8-12(9-14(26-10)17(22)23)15-16(11-2-4-13(21)5-3-11)27-19(24)28-18(15)30-6-7-31-20(25)29/h2-5,8-9,17H,6-7H2,1H3,(H2,25,29)(H2,24,27,28).
What are the key properties of 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate?
2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate has a molecular weight of 433.39 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-6-(4-fluorophenyl)pyrimidin-4-yl]oxyethyl carbamate is sourced from PubChem (CID 175094135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).