N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C22H21FN4O5 — CID 78116838

IUPACN-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(C(O)CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C22H21FN4O5/c1-12(20(24)30)25-22(31)18-10-17(19(29)11-28)26-21(27-18)13-2-6-15(7-3-13)32-16-8-4-14(23)5-9-16/h2-10,12,19,28-29H,11H2,1H3,(H2,24,30)(H,25,31)
InChIKeyBUWXEOJOXVRCCC-UHFFFAOYSA-N
MW440.43 g/mol
LogP1.70
Rot. Bonds8

About N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 78116838) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID78116838
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1cc(C(O)CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C22H21FN4O5/c1-12(20(24)30)25-22(31)18-10-17(19(29)11-28)26-21(27-18)13-2-6-15(7-3-13)32-16-8-4-14(23)5-9-16/h2-10,12,19,28-29H,11H2,1H3,(H2,24,30)(H,25,31)
InChIKeyBUWXEOJOXVRCCC-UHFFFAOYSA-N
XLogP1.70
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(1R)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71571985
6-[(1S)-1,2-dihydroxyethyl]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56943193
N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-[(1S)-1,2-dihydroxyethyl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56644318
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;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;ethane
CID 144540865
methyl 2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]pyrimidine-4-carboxylate
CID 71283656
2-[4-(4-fluorophenoxy)phenyl]-6-[(1-methoxy-1-oxopropan-2-yl)amino]pyrimidine-4-carboxylic acid
CID 71283696
N-[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]-6-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxamide
CID 56643700
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide
CID 71283644
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylic acid;tert-butyl 6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
CID 161296573
(1R)-1-[2-(1,2-dihydroxyethyl)-6-[4-(4-fluorophenoxy)phenyl]-4-pyridinyl]ethane-1,2-diol
CID 66801770
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 78116838) is N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is CC(NC(=O)c1cc(C(O)CO)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is BUWXEOJOXVRCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-12(20(24)30)25-22(31)18-10-17(19(29)11-28)26-21(27-18)13-2-6-15(7-3-13)32-16-8-4-14(23)5-9-16/h2-10,12,19,28-29H,11H2,1H3,(H2,24,30)(H,25,31).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-6-(1,2-dihydroxyethyl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 78116838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).