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

C21H19FN6O4 — CID 90390161

IUPAC6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)c(C(N)=O)c2)n1)C(N)=O
InChIInChI=1S/C21H19FN6O4/c1-10(18(23)29)26-17-9-15(20(25)31)27-21(28-17)11-2-7-16(14(8-11)19(24)30)32-13-5-3-12(22)4-6-13/h2-10H,1H3,(H2,23,29)(H2,24,30)(H2,25,31)(H,26,27,28)
InChIKeyQXPOXVFRLZECFF-UHFFFAOYSA-N
MW438.42 g/mol
LogP1.56
Rot. Bonds8

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

6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 90390161) has the molecular formula C21H19FN6O4 and a molecular weight of 438.42 g/mol. Its IUPAC name is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID90390161
Molecular FormulaC21H19FN6O4
Molecular Weight438.42 g/mol
Exact Mass438.15
IUPAC Name6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)c(C(N)=O)c2)n1)C(N)=O
InChIInChI=1S/C21H19FN6O4/c1-10(18(23)29)26-17-9-15(20(25)31)27-21(28-17)11-2-7-16(14(8-11)19(24)30)32-13-5-3-12(22)4-6-13/h2-10H,1H3,(H2,23,29)(H2,24,30)(H2,25,31)(H,26,27,28)
InChIKeyQXPOXVFRLZECFF-UHFFFAOYSA-N
XLogP1.56
TPSA176.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-fluorophenoxy)-3-(hydroxymethyl)phenyl]pyrimidine-4-carboxamide
CID 71283644
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
2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653207
2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
CID 118653171
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
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]pyrimidine-4-carboxamide
CID 71290062
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617
6-[(1-amino-1-hydroxypropan-2-yl)amino]-2-[2-(4-fluorophenoxy)-4-pyridinyl]pyrimidine-4-carboxamide
CID 123471910
tert-butyl N-[3-amino-2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]-3-oxopropyl]carbamate
CID 71290097

Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 90390161) is 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is CC(Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)c(C(N)=O)c2)n1)C(N)=O.
What is the InChIKey of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is QXPOXVFRLZECFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O4/c1-10(18(23)29)26-17-9-15(20(25)31)27-21(28-17)11-2-7-16(14(8-11)19(24)30)32-13-5-3-12(22)4-6-13/h2-10H,1H3,(H2,23,29)(H2,24,30)(H2,25,31)(H,26,27,28).
What are the key properties of 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 438.42 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-1-oxopropan-2-yl)amino]-2-[3-carbamoyl-4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 90390161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).