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

C20H17FN4O4 — CID 71283598

IUPAC6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C20H17FN4O4/c1-11(18(22)26)28-17-10-16(19(23)27)24-20(25-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,26)(H2,23,27)/t11-/m0/s1
InChIKeyCGIIUPAJBKYEQQ-NSHDSACASA-N
MW396.38 g/mol
LogP2.43
Rot. Bonds7

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

6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (PubChem CID 71283598) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
PubChem CID71283598
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
SMILESC[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O
InChIInChI=1S/C20H17FN4O4/c1-11(18(22)26)28-17-10-16(19(23)27)24-20(25-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,26)(H2,23,27)/t11-/m0/s1
InChIKeyCGIIUPAJBKYEQQ-NSHDSACASA-N
XLogP2.43
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide (CID 71283598) is 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is C[C@H](Oc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)C(N)=O.
What is the InChIKey of 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
The InChIKey is CGIIUPAJBKYEQQ-NSHDSACASA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-11(18(22)26)28-17-10-16(19(23)27)24-20(25-17)12-2-6-14(7-3-12)29-15-8-4-13(21)5-9-15/h2-11H,1H3,(H2,22,26)(H2,23,27)/t11-/m0/s1.
What are the key properties of 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide?
6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-amino-1-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).