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

C20H16ClFN4O4 — CID 89422495

IUPAC6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC[C@@H](C=O)Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C20H16ClFN4O4/c21-12-3-6-17(15(22)7-12)29-13-4-1-11(2-5-13)20-25-16(19(24)28)8-18(26-20)30-14(9-23)10-27/h1-8,10,14H,9,23H2,(H2,24,28)/t14-/m0/s1
InChIKeyQBXSAAKTOPAGKM-AWEZNQCLSA-N
MW430.82 g/mol
LogP2.73
Rot. Bonds8

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

6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 89422495) has the molecular formula C20H16ClFN4O4 and a molecular weight of 430.82 g/mol. Its IUPAC name is 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID89422495
Molecular FormulaC20H16ClFN4O4
Molecular Weight430.82 g/mol
Exact Mass430.08
IUPAC Name6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC[C@@H](C=O)Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C20H16ClFN4O4/c21-12-3-6-17(15(22)7-12)29-13-4-1-11(2-5-13)20-25-16(19(24)28)8-18(26-20)30-14(9-23)10-27/h1-8,10,14H,9,23H2,(H2,24,28)/t14-/m0/s1
InChIKeyQBXSAAKTOPAGKM-AWEZNQCLSA-N
XLogP2.73
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.82
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 89422524
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)oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 89422631
2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 155393255
2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653171
ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 11689277
3-fluoro-4-(4-formylphenoxy)benzamide
CID 57352536
6-[(1-amino-3-oxopropan-2-yl)amino]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 89422805
6-(1-amino-1-oxopropan-2-yl)oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 90390139
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 85470004
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
6-(1-amino-1-oxopropan-2-yl)oxy-2-[4-(2,3-dihydro-1H-inden-5-yloxy)phenyl]pyrimidine-4-carboxamide
CID 90390000

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 89422495) is 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is NC[C@@H](C=O)Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.
What is the InChIKey of 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is QBXSAAKTOPAGKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H16ClFN4O4/c21-12-3-6-17(15(22)7-12)29-13-4-1-11(2-5-13)20-25-16(19(24)28)8-18(26-20)30-14(9-23)10-27/h1-8,10,14H,9,23H2,(H2,24,28)/t14-/m0/s1.
What are the key properties of 6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 430.82 g/mol, XLogP of 2.73, 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-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 89422495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).