6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C21H19FN4O4 — CID 71283593

IUPAC6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CC(O)C(O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H19FN4O4/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)21-24-16(20(23)29)9-19(25-21)26-10-17(27)18(28)11-26/h1-9,17-18,27-28H,10-11H2,(H2,23,29)
InChIKeyDQVWZYVJOHZANB-UHFFFAOYSA-N
MW410.41 g/mol
LogP1.72
Rot. Bonds5

About 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283593) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283593
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CC(O)C(O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H19FN4O4/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)21-24-16(20(23)29)9-19(25-21)26-10-17(27)18(28)11-26/h1-9,17-18,27-28H,10-11H2,(H2,23,29)
InChIKeyDQVWZYVJOHZANB-UHFFFAOYSA-N
XLogP1.72
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-{2-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-fluorophenyl}-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
CID 139446226
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2S,5R)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 25183622
N-[(4-fluoro-3-methoxyphenyl)methyl]-6-[2-[[(2R,5S)-5-(hydroxymethyl)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-2-methylpyrimidine-4-carboxamide
CID 25183623
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71290100
6-Methyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162658767
6-[(4-fluorophenyl)methyl-methylamino]-N-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
CID 137644180
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 71282911
2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carboxamide
CID 71283156
6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 71283176
2-[4-(4-Fluorophenoxy)phenyl]-6-[(2-hydroxy-2-methylpropyl)amino]pyrimidine-4-carboxamide
CID 71283187
6-[(4-Amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283190
2-(4-(4-Fluorophenoxy)phenyl)-6-(2-(hydroxymethyl)piperazin-1-yl)pyrimidine-4-carboxamide
CID 71283223

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283593) is 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CC(O)C(O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is DQVWZYVJOHZANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c22-13-3-7-15(8-4-13)30-14-5-1-12(2-6-14)21-24-16(20(23)29)9-19(25-21)26-10-17(27)18(28)11-26/h1-9,17-18,27-28H,10-11H2,(H2,23,29).
What are the key properties of 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 410.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxypyrrolidin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).