6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C20H17FN4O4 — CID 89422524

IUPAC6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC[C@@H](C=O)Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H17FN4O4/c21-13-3-7-15(8-4-13)28-14-5-1-12(2-6-14)20-24-17(19(23)27)9-18(25-20)29-16(10-22)11-26/h1-9,11,16H,10,22H2,(H2,23,27)/t16-/m0/s1
InChIKeyFGOIHLNZCLYXIZ-INIZCTEOSA-N
MW396.38 g/mol
LogP2.08
Rot. Bonds8

About 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 89422524) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID89422524
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC[C@@H](C=O)Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C20H17FN4O4/c21-13-3-7-15(8-4-13)28-14-5-1-12(2-6-14)20-24-17(19(23)27)9-18(25-20)29-16(10-22)11-26/h1-9,11,16H,10,22H2,(H2,23,27)/t16-/m0/s1
InChIKeyFGOIHLNZCLYXIZ-INIZCTEOSA-N
XLogP2.08
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(1-amino-3-oxopropan-2-yl)oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 89422631
6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 89422495
6-[(1R)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71571985
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283530
6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283242
2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide
CID 89422459
6-[(1-amino-3-oxopropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide
CID 89422461
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617
6-(1-amino-1-oxopropan-2-yl)oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283327
6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 89422805
6-[(2S)-1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 85470230

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 89422524) is 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is NC[C@@H](C=O)Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is FGOIHLNZCLYXIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17FN4O4/c21-13-3-7-15(8-4-13)28-14-5-1-12(2-6-14)20-24-17(19(23)27)9-18(25-20)29-16(10-22)11-26/h1-9,11,16H,10,22H2,(H2,23,27)/t16-/m0/s1.
What are the key properties of 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 89422524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).