6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

C21H20FN5O3 — CID 71283190

IUPAC6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(CC(N)=O)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H20FN5O3/c1-12(10-18(23)28)25-19-11-17(20(24)29)26-21(27-19)13-2-6-15(7-3-13)30-16-8-4-14(22)5-9-16/h2-9,11-12H,10H2,1H3,(H2,23,28)(H2,24,29)(H,25,26,27)
InChIKeyYJMKIYSRJWQPPZ-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.85
Rot. Bonds8

About 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide

6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283190) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283190
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESCC(CC(N)=O)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H20FN5O3/c1-12(10-18(23)28)25-19-11-17(20(24)29)26-21(27-19)13-2-6-15(7-3-13)30-16-8-4-14(22)5-9-16/h2-9,11-12H,10H2,1H3,(H2,23,28)(H2,24,29)(H,25,26,27)
InChIKeyYJMKIYSRJWQPPZ-UHFFFAOYSA-N
XLogP2.85
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283190) is 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is CC(CC(N)=O)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is YJMKIYSRJWQPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12(10-18(23)28)25-19-11-17(20(24)29)26-21(27-19)13-2-6-15(7-3-13)30-16-8-4-14(22)5-9-16/h2-9,11-12H,10H2,1H3,(H2,23,28)(H2,24,29)(H,25,26,27).
What are the key properties of 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-amino-4-oxobutan-2-yl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).