4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide

C22H20ClFN4O2 — CID 57406582

IUPAC4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4ccc(Cl)c(F)c4)CCOCC3)cc2)cn1
InChIInChI=1S/C22H20ClFN4O2/c23-18-6-5-17(11-19(18)24)28-20(29)22(7-9-30-10-8-22)16-3-1-14(2-4-16)15-12-26-21(25)27-13-15/h1-6,11-13H,7-10H2,(H,28,29)(H2,25,26,27)
InChIKeyKFTTWAHJQZLDJM-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.21
Rot. Bonds4

About 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide (PubChem CID 57406582) has the molecular formula C22H20ClFN4O2 and a molecular weight of 426.88 g/mol. Its IUPAC name is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide
PubChem CID57406582
Molecular FormulaC22H20ClFN4O2
Molecular Weight426.88 g/mol
Exact Mass426.13
IUPAC Name4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide
SMILESNc1ncc(-c2ccc(C3(C(=O)Nc4ccc(Cl)c(F)c4)CCOCC3)cc2)cn1
InChIInChI=1S/C22H20ClFN4O2/c23-18-6-5-17(11-19(18)24)28-20(29)22(7-9-30-10-8-22)16-3-1-14(2-4-16)15-12-26-21(25)27-13-15/h1-6,11-13H,7-10H2,(H,28,29)(H2,25,26,27)
InChIKeyKFTTWAHJQZLDJM-UHFFFAOYSA-N
XLogP4.21
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 67987772
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[4-cyano-3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 57405879
N-(5-amino-2-pyridinyl)-4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carboxamide
CID 71135699
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(3-phenylmethoxyphenyl)oxane-4-carboxamide
CID 57406405
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-[3-(pyrrolidin-1-ylmethyl)phenyl]oxane-4-carboxamide
CID 67987783
1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)cyclobutane-1-carboxamide
CID 67987762
N-(5-amino-6-methyl-2-pyridinyl)-4-[4-(2-aminopyrimidin-5-yl)phenyl]oxane-4-carboxamide
CID 67987785
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)oxane-4-carboxamide
CID 67987871
1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(6-oxo-1H-pyridin-3-yl)cyclobutane-1-carboxamide
CID 57406950
1-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(6-cyano-3-pyridinyl)cyclobutane-1-carboxamide
CID 57407330
N-(2-chloro-4-fluorophenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 60582532
4-[4-(2-methylpyrimidin-5-yl)phenyl]-N-(4-phenylmethoxyphenyl)oxane-4-carboxamide
CID 67987918

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide?
The IUPAC name of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide (CID 57406582) is 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide is Nc1ncc(-c2ccc(C3(C(=O)Nc4ccc(Cl)c(F)c4)CCOCC3)cc2)cn1.
What is the InChIKey of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide?
The InChIKey is KFTTWAHJQZLDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O2/c23-18-6-5-17(11-19(18)24)28-20(29)22(7-9-30-10-8-22)16-3-1-14(2-4-16)15-12-26-21(25)27-13-15/h1-6,11-13H,7-10H2,(H,28,29)(H2,25,26,27).
What are the key properties of 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide?
4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide has a molecular weight of 426.88 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminopyrimidin-5-yl)phenyl]-N-(4-chloro-3-fluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 57406582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).