ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate

C17H20FN3O2 — CID 19784633

IUPACethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nc(NC)nc1C(C)C
InChIInChI=1S/C17H20FN3O2/c1-5-23-16(22)13-14(10(2)3)20-17(19-4)21-15(13)11-6-8-12(18)9-7-11/h6-10H,5H2,1-4H3,(H,19,20,21)
InChIKeyQWDLWJHZPSTJKL-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.62
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 19784633) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID19784633
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Nameethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)nc(NC)nc1C(C)C
InChIInChI=1S/C17H20FN3O2/c1-5-23-16(22)13-14(10(2)3)20-17(19-4)21-15(13)11-6-8-12(18)9-7-11/h6-10H,5H2,1-4H3,(H,19,20,21)
InChIKeyQWDLWJHZPSTJKL-UHFFFAOYSA-N
XLogP3.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(diethylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate
CID 11530572
methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate
CID 141456297
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025
ethane;4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 143766010
methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 24865513
ethyl 2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 54289817
ethyl 4-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-(2-methylpyrazol-3-yl)amino]-6-propan-2-ylpyrimidine-5-carboxylate
CID 59712156
N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
CID 140795485
ethyl 4-chloro-2-propan-2-ylpyridine-3-carboxylate
CID 59589379
ethyl 5-(hydroxymethyl)-2,6-di(propan-2-yl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 67483583
ethyl 2-anilino-4-(4-fluorophenyl)pyrimidine-5-carboxylate
CID 12690152
ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate
CID 134952432

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate (CID 19784633) is ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)nc(NC)nc1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is QWDLWJHZPSTJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-5-23-16(22)13-14(10(2)3)20-17(19-4)21-15(13)11-6-8-12(18)9-7-11/h6-10H,5H2,1-4H3,(H,19,20,21).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 19784633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).